============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 3 1.000 18.527 12.049 68.373 -99.200 -91.000 HIS 6 0.900 15.440 20.151 62.825 -99.200 -91.000 TRP 51 1.040 18.948 26.638 72.428 -99.200 -91.000 TRP6 51 1.020 20.470 28.391 72.758 -99.200 -91.000 HIS 53 0.900 24.001 31.771 68.253 -99.200 -91.000 TYR 54 0.840 29.292 25.413 68.623 -99.200 -91.000 HIS 61 0.900 39.026 26.019 52.139 -99.200 -91.000 HIS 68 0.900 28.627 15.932 67.180 -99.200 -91.000 PHE 69 1.000 22.486 18.895 69.824 -99.200 -91.000 TYR 85 0.840 29.543 36.481 48.329 -99.200 -91.000 PHE 106 1.000 31.105 42.386 15.442 -99.200 -91.000 PHE 124 1.000 22.748 36.604 31.003 -99.200 -91.000 PHE 126 1.000 22.534 41.881 27.892 -99.200 -91.000 HIS 133 0.900 27.383 32.621 23.731 -99.200 -91.000 TYR 134 0.840 21.670 32.581 28.355 -99.200 -91.000 PHE 137 1.000 32.084 31.618 32.043 -99.200 -91.000 PHE 151 1.000 27.492 34.805 19.279 -99.200 -91.000 HIS 161 0.900 21.923 53.536 13.659 -99.200 -91.000 PHE 164 1.000 27.865 44.810 19.038 -99.200 -91.000 PHE 180 1.000 26.316 39.750 45.638 -99.200 -91.000 HIS 181 0.900 21.725 41.041 38.314 -99.200 -91.000 HIS 183 0.900 24.198 45.611 32.731 -99.200 -91.000 TYR 192 0.840 35.750 49.160 6.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zxqA1 LYS 1 HA 0.04 -0.09 0.18 -0.75 4.32 3.69 1zxqA1 LYS 1 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1zxqA1 LYS 1 HB3 -0.00 -0.04 -0.04 -0.04 1.79 1.67 1zxqA1 LYS 1 HG2 0.05 0.15 -0.15 -0.04 1.46 1.48 1zxqA1 LYS 1 HG3 0.03 -0.06 0.04 -0.04 1.46 1.44 1zxqA1 LYS 1 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 1zxqA1 LYS 1 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 1zxqA1 LYS 1 HE2 -0.00 -0.04 -0.08 -0.04 2.99 2.84 1zxqA1 LYS 1 HE3 0.03 0.04 -0.05 -0.04 2.99 2.97 1zxqA1 VAL 2 H 0.07 0.04 0.07 -0.55 8.24 7.88 1zxqA1 VAL 2 HA 0.18 0.09 0.60 -0.75 4.13 4.24 1zxqA1 VAL 2 HB 0.06 0.03 -0.03 -0.04 2.12 2.14 1zxqA1 VAL 2 HG13 0.05 0.00 0.04 -0.04 0.97 1.02 1zxqA1 VAL 2 HG23 0.05 -0.01 0.09 -0.04 0.95 1.04 1zxqA1 PHE 3 H 0.35 0.25 0.22 -0.55 8.34 8.60 1zxqA1 PHE 3 HA 0.02 0.16 0.77 -0.75 4.62 4.81 1zxqA1 PHE 3 HB2 0.00 -0.17 0.07 -0.04 3.15 3.01 1zxqA1 PHE 3 HB3 0.01 0.09 -0.21 -0.04 3.06 2.91 1zxqA1 PHE 3 HD2 0.01 -0.04 0.03 -0.04 7.28 7.24 1zxqA1 PHE 3 HE2 0.09 0.00 -0.18 -0.04 7.38 7.25 1zxqA1 PHE 3 HZ 0.08 0.14 0.07 -0.04 7.32 7.57 1zxqA1 GLU 4 H 0.07 0.06 0.19 -0.55 8.60 8.38 1zxqA1 GLU 4 HA -0.31 0.30 1.12 -0.75 4.29 4.66 1zxqA1 GLU 4 HB2 0.07 -0.04 -0.05 -0.04 2.09 2.02 1zxqA1 GLU 4 HB3 -0.36 0.10 0.04 -0.04 1.99 1.73 1zxqA1 GLU 4 HG2 -0.04 0.05 -0.05 -0.04 2.34 2.26 1zxqA1 GLU 4 HG3 -0.03 -0.04 -0.40 -0.04 2.34 1.83 1zxqA1 VAL 5 H -0.34 0.36 0.19 -0.55 8.24 7.91 1zxqA1 VAL 5 HA 0.06 0.29 0.92 -0.75 4.13 4.64 1zxqA1 VAL 5 HB -0.08 -0.04 -0.12 -0.04 2.12 1.84 1zxqA1 VAL 5 HG13 0.23 0.04 -0.22 -0.04 0.97 0.98 1zxqA1 VAL 5 HG23 0.01 -0.00 -0.27 -0.04 0.95 0.65 1zxqA1 HIS 6 H 0.19 0.75 0.30 -0.55 8.41 9.10 1zxqA1 HIS 6 HA 0.04 0.14 0.74 -0.75 4.63 4.79 1zxqA1 HIS 6 HB2 0.05 -0.03 -0.09 -0.04 3.26 3.16 1zxqA1 HIS 6 HB3 0.03 0.03 -0.00 -0.04 3.20 3.22 1zxqA1 HIS 6 HD2 0.03 0.03 -0.40 -0.04 6.97 6.58 1zxqA1 HIS 6 HE1 0.00 -0.00 -0.07 -0.04 7.75 7.64 1zxqA1 VAL 7 H 0.12 0.27 0.14 -0.55 8.24 8.22 1zxqA1 VAL 7 HA 0.11 0.22 0.91 -0.75 4.13 4.62 1zxqA1 VAL 7 HB 0.05 0.03 -0.33 -0.04 2.12 1.83 1zxqA1 VAL 7 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 1zxqA1 VAL 7 HG23 0.04 -0.00 -0.34 -0.04 0.95 0.61 1zxqA1 ARG 8 H 0.08 0.54 0.21 -0.55 8.46 8.73 1zxqA1 ARG 8 HA 0.04 0.03 0.78 -0.75 4.34 4.43 1zxqA1 ARG 8 HB2 0.03 -0.00 0.18 -0.04 1.90 2.06 1zxqA1 ARG 8 HB3 0.02 0.02 0.05 -0.04 1.80 1.85 1zxqA1 ARG 8 HG2 0.02 -0.01 -0.19 -0.04 1.67 1.45 1zxqA1 ARG 8 HG3 -0.02 -0.00 -0.02 -0.04 1.67 1.59 1zxqA1 ARG 8 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1zxqA1 ARG 8 HD3 0.01 -0.04 0.13 -0.04 3.22 3.27 1zxqA1 PRO 9 HA 0.02 0.01 0.43 -0.51 4.44 4.39 1zxqA1 PRO 9 HB2 0.02 0.17 0.01 -0.04 2.28 2.44 1zxqA1 PRO 9 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1zxqA1 PRO 9 HG2 0.02 -0.02 -0.08 -0.04 2.03 1.91 1zxqA1 PRO 9 HG3 0.02 0.06 0.03 -0.04 2.03 2.11 1zxqA1 PRO 9 HD2 0.02 0.03 0.32 -0.04 3.68 4.02 1zxqA1 PRO 9 HD3 0.03 0.24 0.30 -0.04 3.65 4.18 1zxqA1 LYS 10 H 0.03 0.13 0.19 -0.55 8.42 8.21 1zxqA1 LYS 10 HA 0.03 0.11 0.49 -0.75 4.32 4.20 1zxqA1 LYS 10 HB2 0.02 -0.05 0.21 -0.04 1.87 2.01 1zxqA1 LYS 10 HB3 0.02 0.02 -0.00 -0.04 1.79 1.78 1zxqA1 LYS 10 HG2 0.03 0.05 0.18 -0.04 1.46 1.67 1zxqA1 LYS 10 HG3 0.04 0.09 0.19 -0.04 1.46 1.74 1zxqA1 LYS 10 HD2 0.02 -0.00 0.07 -0.04 1.69 1.74 1zxqA1 LYS 10 HD3 0.04 -0.01 0.09 -0.04 1.68 1.75 1zxqA1 LYS 10 HE2 0.04 0.02 0.10 -0.04 2.99 3.11 1zxqA1 LYS 10 HE3 0.02 -0.01 0.09 -0.04 2.99 3.05 1zxqA1 LYS 11 H 0.02 0.16 -0.21 -0.55 8.42 7.83 1zxqA1 LYS 11 HA 0.02 0.09 0.38 -0.75 4.32 4.05 1zxqA1 LYS 11 HB2 0.01 0.16 -0.01 -0.04 1.87 2.00 1zxqA1 LYS 11 HB3 0.01 0.03 -0.00 -0.04 1.79 1.80 1zxqA1 LYS 11 HG2 0.01 -0.15 -0.13 -0.04 1.46 1.15 1zxqA1 LYS 11 HG3 0.01 -0.00 -0.40 -0.04 1.46 1.03 1zxqA1 LYS 11 HD2 0.01 0.06 -0.31 -0.04 1.69 1.40 1zxqA1 LYS 11 HD3 0.01 0.00 -0.12 -0.04 1.68 1.53 1zxqA1 LYS 11 HE2 0.01 -0.06 -0.06 -0.04 2.99 2.83 1zxqA1 LYS 11 HE3 0.00 -0.04 -0.13 -0.04 2.99 2.79 1zxqA1 LEU 12 H 0.02 0.56 0.24 -0.55 8.37 8.65 1zxqA1 LEU 12 HA 0.02 0.18 0.75 -0.75 4.35 4.55 1zxqA1 LEU 12 HB2 0.03 -0.02 -0.33 -0.04 1.64 1.27 1zxqA1 LEU 12 HB3 0.03 -0.08 -0.13 -0.04 1.64 1.42 1zxqA1 LEU 12 HG 0.05 0.14 -0.01 -0.04 1.64 1.78 1zxqA1 LEU 12 HD13 0.03 0.01 0.15 -0.04 0.93 1.08 1zxqA1 LEU 12 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.80 1zxqA1 ALA 13 H 0.04 0.26 -0.06 -0.55 8.40 8.09 1zxqA1 ALA 13 HA 0.10 0.20 0.94 -0.75 4.34 4.83 1zxqA1 ALA 13 HB3 0.02 -0.02 -0.12 -0.04 1.41 1.25 1zxqA1 VAL 14 H 0.16 0.86 0.38 -0.55 8.24 9.10 1zxqA1 VAL 14 HA 0.22 0.11 0.78 -0.75 4.13 4.49 1zxqA1 VAL 14 HB 0.04 -0.06 0.11 -0.04 2.12 2.17 1zxqA1 VAL 14 HG13 0.06 0.03 -0.37 -0.04 0.97 0.64 1zxqA1 VAL 14 HG23 0.01 0.04 -0.30 -0.04 0.95 0.65 1zxqA1 GLU 15 H -0.11 0.08 0.15 -0.55 8.60 8.17 1zxqA1 GLU 15 HA -0.45 0.20 0.83 -0.75 4.29 4.11 1zxqA1 GLU 15 HB2 -0.22 -0.10 0.14 -0.04 2.09 1.88 1zxqA1 GLU 15 HB3 -0.24 0.12 0.10 -0.04 1.99 1.93 1zxqA1 GLU 15 HG2 -0.67 0.27 0.25 -0.04 2.34 2.16 1zxqA1 GLU 15 HG3 -1.43 -0.12 -0.00 -0.04 2.34 0.75 1zxqA1 PRO 16 HA -0.08 0.18 0.52 -0.51 4.44 4.56 1zxqA1 PRO 16 HB2 -0.08 -0.01 0.10 -0.04 2.28 2.25 1zxqA1 PRO 16 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 1zxqA1 PRO 16 HG2 -0.10 0.02 0.05 -0.04 2.03 1.97 1zxqA1 PRO 16 HG3 -0.08 0.06 0.06 -0.04 2.03 2.02 1zxqA1 PRO 16 HD2 -0.20 0.09 0.25 -0.04 3.68 3.78 1zxqA1 PRO 16 HD3 -0.24 0.24 0.26 -0.04 3.65 3.87 1zxqA1 LYS 17 H -0.06 0.53 0.21 -0.55 8.42 8.55 1zxqA1 LYS 17 HA -0.05 -0.07 0.28 -0.75 4.32 3.73 1zxqA1 LYS 17 HB2 -0.05 0.30 0.07 -0.04 1.87 2.15 1zxqA1 LYS 17 HB3 -0.03 -0.06 0.20 -0.04 1.79 1.86 1zxqA1 LYS 17 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 1zxqA1 LYS 17 HG3 -0.04 -0.05 -0.20 -0.04 1.46 1.13 1zxqA1 LYS 17 HD2 -0.04 0.04 -0.09 -0.04 1.69 1.56 1zxqA1 LYS 17 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 1zxqA1 LYS 17 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1zxqA1 LYS 17 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1zxqA1 GLY 18 H -0.05 0.43 -0.16 -0.55 8.43 8.10 1zxqA1 GLY 18 HA2 -0.02 0.09 0.49 -0.51 4.01 4.05 1zxqA1 GLY 18 HA3 -0.03 0.08 0.32 -0.51 4.01 3.87 1zxqA1 SER 19 H 0.00 0.29 0.26 -0.55 8.46 8.46 1zxqA1 SER 19 HA -0.01 0.13 0.80 -0.75 4.49 4.65 1zxqA1 SER 19 HB2 -0.00 0.15 0.21 -0.04 3.95 4.27 1zxqA1 SER 19 HB3 -0.01 -0.03 -0.33 -0.04 3.93 3.52 1zxqA1 LEU 20 H 0.00 0.74 0.35 -0.55 8.37 8.92 1zxqA1 LEU 20 HA 0.02 0.04 0.41 -0.75 4.35 4.06 1zxqA1 LEU 20 HB2 0.02 0.03 0.14 -0.04 1.64 1.79 1zxqA1 LEU 20 HB3 0.02 0.11 -0.22 -0.04 1.64 1.51 1zxqA1 LEU 20 HG -0.00 -0.08 -0.31 -0.04 1.64 1.20 1zxqA1 LEU 20 HD13 0.01 0.05 -0.18 -0.04 0.93 0.77 1zxqA1 LEU 20 HD23 0.00 -0.01 -0.26 -0.04 0.89 0.58 1zxqA1 GLU 21 H 0.01 0.19 0.21 -0.55 8.60 8.46 1zxqA1 GLU 21 HA -0.08 0.24 1.14 -0.75 4.29 4.83 1zxqA1 GLU 21 HB2 0.05 -0.02 0.13 -0.04 2.09 2.21 1zxqA1 GLU 21 HB3 -0.13 0.05 0.04 -0.04 1.99 1.91 1zxqA1 GLU 21 HG2 -0.02 0.02 -0.04 -0.04 2.34 2.27 1zxqA1 GLU 21 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.22 1zxqA1 VAL 22 H -0.11 0.62 0.38 -0.55 8.24 8.58 1zxqA1 VAL 22 HA 0.03 0.40 1.09 -0.75 4.13 4.89 1zxqA1 VAL 22 HB 0.03 -0.11 0.04 -0.04 2.12 2.04 1zxqA1 VAL 22 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 1zxqA1 VAL 22 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.65 1zxqA1 ASN 23 H 0.09 0.77 0.33 -0.55 8.53 9.17 1zxqA1 ASN 23 HA 0.26 0.19 1.11 -0.75 4.76 5.57 1zxqA1 ASN 23 HB2 0.20 -0.01 -0.00 -0.04 2.88 3.02 1zxqA1 ASN 23 HB3 0.06 -0.05 0.18 -0.04 2.79 2.93 1zxqA1 ASN 23 HD21 -0.70 -0.01 -0.13 -0.04 7.03 6.15 1zxqA1 ASN 23 HD22 -0.27 -0.01 -0.07 -0.04 7.74 7.34 1zxqA1 CYS 24 H 0.30 0.79 0.31 -0.55 8.50 9.36 1zxqA1 CYS 24 HA 0.21 0.21 0.88 -0.75 4.58 5.13 1zxqA1 CYS 24 HB2 0.13 -0.06 -0.07 -0.04 2.97 2.93 1zxqA1 CYS 24 HB3 0.28 0.03 0.16 -0.04 2.97 3.40 1zxqA1 SER 25 H 0.29 0.57 0.31 -0.55 8.46 9.08 1zxqA1 SER 25 HA 0.38 0.21 1.03 -0.75 4.49 5.35 1zxqA1 SER 25 HB2 0.18 0.18 0.17 -0.04 3.95 4.43 1zxqA1 SER 25 HB3 0.22 -0.08 -0.15 -0.04 3.93 3.88 1zxqA1 THR 26 H -0.09 0.56 0.27 -0.55 8.28 8.47 1zxqA1 THR 26 HA 0.07 0.19 0.94 -0.75 4.39 4.84 1zxqA1 THR 26 HB -0.48 -0.01 -0.20 -0.04 4.32 3.59 1zxqA1 THR 26 HG23 -0.82 0.04 -0.08 -0.04 1.22 0.31 1zxqA1 THR 27 H 0.13 0.43 0.31 -0.55 8.28 8.60 1zxqA1 THR 27 HA 0.06 0.20 0.83 -0.75 4.39 4.73 1zxqA1 THR 27 HB 0.09 0.04 0.12 -0.04 4.32 4.53 1zxqA1 THR 27 HG23 0.13 0.02 -0.04 -0.04 1.22 1.28 1zxqA1 CYS 28 H 0.17 0.03 -0.04 -0.55 8.50 8.12 1zxqA1 CYS 28 HA -0.02 0.02 0.39 -0.75 4.58 4.21 1zxqA1 CYS 28 HB2 -0.06 -0.00 0.01 -0.04 2.97 2.88 1zxqA1 CYS 28 HB3 -0.03 0.04 -0.01 -0.04 2.97 2.93 1zxqA1 ASN 29 H -0.04 0.08 0.12 -0.55 8.53 8.14 1zxqA1 ASN 29 HA -0.03 0.11 0.30 -0.75 4.76 4.38 1zxqA1 ASN 29 HB2 -0.03 -0.07 0.05 -0.04 2.88 2.79 1zxqA1 ASN 29 HB3 -0.03 -0.00 -0.08 -0.04 2.79 2.64 1zxqA1 ASN 29 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 1zxqA1 ASN 29 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.70 1zxqA1 GLN 30 H -0.06 0.05 -0.17 -0.55 8.47 7.75 1zxqA1 GLN 30 HA -0.04 0.28 0.76 -0.75 4.36 4.61 1zxqA1 GLN 30 HB2 -0.04 -0.10 0.15 -0.04 2.15 2.13 1zxqA1 GLN 30 HB3 -0.03 0.04 0.05 -0.04 2.02 2.05 1zxqA1 GLN 30 HG2 -0.03 -0.05 -0.20 -0.04 2.40 2.08 1zxqA1 GLN 30 HG3 -0.03 -0.04 -0.00 -0.04 2.39 2.28 1zxqA1 GLN 30 HE21 -0.03 -0.02 0.03 -0.04 6.97 6.91 1zxqA1 GLN 30 HE22 -0.03 -0.05 0.00 -0.04 7.69 7.58 1zxqA1 PRO 31 HA -0.01 0.08 0.81 -0.51 4.44 4.81 1zxqA1 PRO 31 HB2 0.32 0.14 0.02 -0.04 2.28 2.72 1zxqA1 PRO 31 HB3 0.08 -0.07 0.03 -0.04 2.02 2.02 1zxqA1 PRO 31 HG2 0.10 -0.04 0.08 -0.04 2.03 2.13 1zxqA1 PRO 31 HG3 -0.04 0.13 0.08 -0.04 2.03 2.16 1zxqA1 PRO 31 HD2 -0.04 0.17 -0.03 -0.04 3.68 3.73 1zxqA1 PRO 31 HD3 -0.09 0.21 -0.37 -0.04 3.65 3.36 1zxqA1 GLU 32 H 0.02 0.35 0.35 -0.55 8.60 8.77 1zxqA1 GLU 32 HA 0.02 0.10 0.59 -0.75 4.29 4.25 1zxqA1 GLU 32 HB2 0.03 -0.04 -0.03 -0.04 2.09 2.01 1zxqA1 GLU 32 HB3 0.02 0.01 0.07 -0.04 1.99 2.04 1zxqA1 GLU 32 HG2 -0.01 0.06 0.06 -0.04 2.34 2.41 1zxqA1 GLU 32 HG3 -0.02 0.05 0.16 -0.04 2.34 2.50 1zxqA1 VAL 33 H 0.11 0.16 0.14 -0.55 8.24 8.10 1zxqA1 VAL 33 HA 0.07 0.25 0.80 -0.75 4.13 4.49 1zxqA1 VAL 33 HB 0.14 -0.10 -0.06 -0.04 2.12 2.06 1zxqA1 VAL 33 HG13 0.13 0.03 -0.13 -0.04 0.97 0.96 1zxqA1 VAL 33 HG23 0.07 0.00 -0.19 -0.04 0.95 0.79 1zxqA1 GLY 34 H -0.02 0.23 0.07 -0.55 8.43 8.16 1zxqA1 GLY 34 HA2 -0.59 0.30 0.74 -0.51 4.01 3.95 1zxqA1 GLY 34 HA3 -0.16 0.06 0.32 -0.51 4.01 3.71 1zxqA1 GLY 35 H -0.95 0.66 0.35 -0.55 8.43 7.95 1zxqA1 GLY 35 HA2 -0.06 0.05 0.44 -0.51 4.01 3.93 1zxqA1 GLY 35 HA3 -0.26 0.05 0.32 -0.51 4.01 3.60 1zxqA1 LEU 36 H -0.29 0.23 0.11 -0.55 8.37 7.88 1zxqA1 LEU 36 HA -0.20 0.22 0.78 -0.75 4.35 4.39 1zxqA1 LEU 36 HB2 -0.58 -0.01 -0.08 -0.04 1.64 0.93 1zxqA1 LEU 36 HB3 -1.29 -0.03 0.05 -0.04 1.64 0.33 1zxqA1 LEU 36 HG -0.26 0.05 -0.33 -0.04 1.64 1.06 1zxqA1 LEU 36 HD13 -0.10 0.00 -0.27 -0.04 0.93 0.52 1zxqA1 LEU 36 HD23 -0.32 -0.01 -0.16 -0.04 0.89 0.36 1zxqA1 GLU 37 H -0.03 0.77 0.24 -0.55 8.60 9.03 1zxqA1 GLU 37 HA -0.04 0.15 0.81 -0.75 4.29 4.46 1zxqA1 GLU 37 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 1zxqA1 GLU 37 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 1zxqA1 GLU 37 HG2 0.24 0.10 -0.09 -0.04 2.34 2.56 1zxqA1 GLU 37 HG3 -0.01 -0.02 -0.07 -0.04 2.34 2.21 1zxqA1 THR 38 H -0.04 0.36 0.21 -0.55 8.28 8.27 1zxqA1 THR 38 HA -0.03 0.14 0.59 -0.75 4.39 4.33 1zxqA1 THR 38 HB -0.07 0.08 -0.10 -0.04 4.32 4.19 1zxqA1 THR 38 HG23 -0.09 0.06 -0.24 -0.04 1.22 0.91 1zxqA1 SER 39 H -0.01 0.16 0.17 -0.55 8.46 8.23 1zxqA1 SER 39 HA -0.01 0.17 0.83 -0.75 4.49 4.73 1zxqA1 SER 39 HB2 0.01 0.02 0.12 -0.04 3.95 4.07 1zxqA1 SER 39 HB3 0.01 -0.00 0.11 -0.04 3.93 4.01 1zxqA1 LEU 40 H -0.03 -0.07 -0.17 -0.55 8.37 7.56 1zxqA1 LEU 40 HA -0.03 0.16 0.67 -0.75 4.35 4.40 1zxqA1 LEU 40 HB2 -0.03 -0.06 -0.08 -0.04 1.64 1.43 1zxqA1 LEU 40 HB3 -0.03 0.23 0.10 -0.04 1.64 1.89 1zxqA1 LEU 40 HG -0.04 -0.16 -0.06 -0.04 1.64 1.35 1zxqA1 LEU 40 HD13 -0.04 -0.00 -0.18 -0.04 0.93 0.67 1zxqA1 LEU 40 HD23 -0.08 0.05 -0.08 -0.04 0.89 0.74 1zxqA1 ASN 41 H -0.02 0.21 0.18 -0.55 8.53 8.37 1zxqA1 ASN 41 HA 0.00 0.08 0.49 -0.75 4.76 4.59 1zxqA1 ASN 41 HB2 -0.01 0.01 0.13 -0.04 2.88 2.97 1zxqA1 ASN 41 HB3 0.01 0.02 -0.04 -0.04 2.79 2.74 1zxqA1 ASN 41 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 1zxqA1 ASN 41 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 1zxqA1 LYS 42 H 0.03 0.23 0.22 -0.55 8.42 8.34 1zxqA1 LYS 42 HA 0.04 0.28 0.87 -0.75 4.32 4.76 1zxqA1 LYS 42 HB2 0.12 -0.05 -0.07 -0.04 1.87 1.83 1zxqA1 LYS 42 HB3 -0.02 0.02 -0.21 -0.04 1.79 1.55 1zxqA1 LYS 42 HG2 0.02 0.04 0.04 -0.04 1.46 1.52 1zxqA1 LYS 42 HG3 0.12 -0.04 -0.09 -0.04 1.46 1.41 1zxqA1 LYS 42 HD2 -0.19 -0.06 -0.08 -0.04 1.69 1.32 1zxqA1 LYS 42 HD3 -0.14 -0.00 -0.09 -0.04 1.68 1.41 1zxqA1 LYS 42 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 1zxqA1 LYS 42 HE3 0.11 -0.07 0.01 -0.04 2.99 3.00 1zxqA1 ILE 43 H 0.10 0.47 0.25 -0.55 8.25 8.53 1zxqA1 ILE 43 HA 0.05 0.18 0.91 -0.75 4.18 4.57 1zxqA1 ILE 43 HB 0.04 -0.08 0.16 -0.04 1.89 1.97 1zxqA1 ILE 43 HG12 0.03 -0.03 -0.23 -0.04 1.49 1.22 1zxqA1 ILE 43 HG13 0.02 -0.00 -0.06 -0.04 1.21 1.13 1zxqA1 ILE 43 HG23 0.02 0.03 -0.18 -0.04 0.93 0.76 1zxqA1 ILE 43 HD13 0.02 0.05 -0.06 -0.04 0.88 0.86 1zxqA1 LEU 44 H -0.01 0.19 0.10 -0.55 8.37 8.11 1zxqA1 LEU 44 HA -0.46 0.06 0.72 -0.75 4.35 3.93 1zxqA1 LEU 44 HB2 -0.33 -0.00 0.10 -0.04 1.64 1.36 1zxqA1 LEU 44 HB3 -0.12 0.00 0.18 -0.04 1.64 1.66 1zxqA1 LEU 44 HG -0.16 -0.01 -0.32 -0.04 1.64 1.11 1zxqA1 LEU 44 HD13 -0.64 0.05 -0.04 -0.04 0.93 0.27 1zxqA1 LEU 44 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.65 1zxqA1 LEU 45 H -0.06 0.43 0.51 -0.55 8.37 8.70 1zxqA1 LEU 45 HA 0.04 0.09 0.71 -0.75 4.35 4.44 1zxqA1 LEU 45 HB2 0.24 0.04 0.03 -0.04 1.64 1.90 1zxqA1 LEU 45 HB3 0.16 -0.04 -0.00 -0.04 1.64 1.72 1zxqA1 LEU 45 HG 0.01 0.02 -0.01 -0.04 1.64 1.62 1zxqA1 LEU 45 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 1zxqA1 LEU 45 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.81 1zxqA1 ASP 46 H 0.12 0.46 0.29 -0.55 8.40 8.73 1zxqA1 ASP 46 HA 0.03 0.10 0.46 -0.75 4.63 4.47 1zxqA1 ASP 46 HB2 0.19 0.08 -0.44 -0.04 2.71 2.50 1zxqA1 ASP 46 HB3 0.45 -0.07 -0.09 -0.04 2.70 2.96 1zxqA1 GLU 47 H -0.19 0.28 0.22 -0.55 8.60 8.36 1zxqA1 GLU 47 HA -0.58 0.12 0.73 -0.75 4.29 3.80 1zxqA1 GLU 47 HB2 -0.22 0.27 0.30 -0.04 2.09 2.40 1zxqA1 GLU 47 HB3 -0.14 -0.10 0.01 -0.04 1.99 1.72 1zxqA1 GLU 47 HG2 -0.16 -0.10 -0.00 -0.04 2.34 2.03 1zxqA1 GLU 47 HG3 -0.23 0.02 -0.26 -0.04 2.34 1.84 1zxqA1 GLN 48 H -0.93 0.71 0.35 -0.55 8.47 8.06 1zxqA1 GLN 48 HA -0.48 0.13 0.60 -0.75 4.36 3.86 1zxqA1 GLN 48 HB2 -1.83 0.03 -0.14 -0.04 2.15 0.16 1zxqA1 GLN 48 HB3 -0.91 -0.13 0.06 -0.04 2.02 1.01 1zxqA1 GLN 48 HG2 -0.07 0.02 0.03 -0.04 2.40 2.34 1zxqA1 GLN 48 HG3 -0.20 -0.11 0.16 -0.04 2.39 2.20 1zxqA1 GLN 48 HE21 -0.08 0.00 0.06 -0.04 6.97 6.90 1zxqA1 GLN 48 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.56 1zxqA1 ALA 49 H -0.22 0.14 0.18 -0.55 8.40 7.95 1zxqA1 ALA 49 HA -0.10 0.14 0.61 -0.75 4.34 4.23 1zxqA1 ALA 49 HB3 -0.08 0.03 0.20 -0.04 1.41 1.52 1zxqA1 GLN 50 H -0.17 -0.06 -0.14 -0.55 8.47 7.55 1zxqA1 GLN 50 HA -0.18 0.31 0.85 -0.75 4.36 4.58 1zxqA1 GLN 50 HB2 0.12 -0.09 0.05 -0.04 2.15 2.19 1zxqA1 GLN 50 HB3 0.02 0.14 0.19 -0.04 2.02 2.33 1zxqA1 GLN 50 HG2 -0.06 0.28 -0.18 -0.04 2.40 2.39 1zxqA1 GLN 50 HG3 -0.02 -0.14 -0.04 -0.04 2.39 2.15 1zxqA1 GLN 50 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1zxqA1 GLN 50 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 1zxqA1 TRP 51 H -0.10 0.32 -0.26 -0.55 7.97 7.38 1zxqA1 TRP 51 HA 0.24 0.27 0.53 -0.75 4.62 4.91 1zxqA1 TRP 51 HB2 0.12 0.00 -0.06 -0.04 3.23 3.25 1zxqA1 TRP 51 HB3 0.06 0.20 0.04 -0.04 3.23 3.48 1zxqA1 TRP 51 HD1 0.00 0.05 -0.26 -0.04 7.22 6.97 1zxqA1 TRP 51 HE1 -0.01 0.01 -0.11 -0.04 10.20 10.05 1zxqA1 TRP 51 HE3 0.10 0.05 -0.62 -0.04 7.59 7.08 1zxqA1 TRP 51 HZ2 -0.02 0.01 -0.15 -0.04 7.44 7.24 1zxqA1 TRP 51 HZ3 0.05 0.09 -0.44 -0.04 7.13 6.79 1zxqA1 TRP 51 HH2 -0.03 0.01 -0.21 -0.04 7.19 6.92 1zxqA1 LYS 52 H 0.58 0.67 0.31 -0.55 8.42 9.42 1zxqA1 LYS 52 HA 0.25 0.15 0.91 -0.75 4.32 4.87 1zxqA1 LYS 52 HB2 0.32 -0.03 0.05 -0.04 1.87 2.16 1zxqA1 LYS 52 HB3 -0.08 -0.02 0.02 -0.04 1.79 1.66 1zxqA1 LYS 52 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1zxqA1 LYS 52 HG3 0.25 -0.03 -0.58 -0.04 1.46 1.06 1zxqA1 LYS 52 HD2 0.08 0.06 -0.17 -0.04 1.69 1.61 1zxqA1 LYS 52 HD3 0.06 -0.09 -0.28 -0.04 1.68 1.32 1zxqA1 LYS 52 HE2 -0.05 -0.09 -0.05 -0.04 2.99 2.77 1zxqA1 LYS 52 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1zxqA1 HIS 53 H 0.31 0.77 0.42 -0.55 8.41 9.37 1zxqA1 HIS 53 HA 0.20 0.31 1.11 -0.75 4.63 5.49 1zxqA1 HIS 53 HB2 0.20 -0.03 -0.03 -0.04 3.26 3.36 1zxqA1 HIS 53 HB3 0.28 -0.04 0.25 -0.04 3.20 3.65 1zxqA1 HIS 53 HD2 -0.02 -0.03 -0.09 -0.04 6.97 6.79 1zxqA1 HIS 53 HE1 0.02 -0.02 -0.08 -0.04 7.75 7.62 1zxqA1 TYR 54 H 0.06 0.66 0.43 -0.55 8.29 8.89 1zxqA1 TYR 54 HA -0.04 0.14 1.21 -0.75 4.56 5.12 1zxqA1 TYR 54 HB2 -0.05 -0.03 -0.05 -0.04 3.06 2.89 1zxqA1 TYR 54 HB3 -0.04 0.01 -0.11 -0.04 2.98 2.81 1zxqA1 TYR 54 HD2 0.01 0.01 -0.28 -0.04 7.15 6.86 1zxqA1 TYR 54 HE2 -0.01 0.04 -0.11 -0.04 6.85 6.73 1zxqA1 LEU 55 H 0.07 0.48 0.33 -0.55 8.37 8.71 1zxqA1 LEU 55 HA -0.03 0.19 0.98 -0.75 4.35 4.73 1zxqA1 LEU 55 HB2 0.00 -0.01 0.04 -0.04 1.64 1.63 1zxqA1 LEU 55 HB3 0.02 -0.04 0.19 -0.04 1.64 1.77 1zxqA1 LEU 55 HG 0.01 0.02 -0.39 -0.04 1.64 1.24 1zxqA1 LEU 55 HD13 0.01 0.03 -0.14 -0.04 0.93 0.80 1zxqA1 LEU 55 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.77 1zxqA1 VAL 56 H -0.00 0.79 0.34 -0.55 8.24 8.82 1zxqA1 VAL 56 HA 0.00 0.22 0.87 -0.75 4.13 4.47 1zxqA1 VAL 56 HB -0.02 -0.01 0.03 -0.04 2.12 2.08 1zxqA1 VAL 56 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.77 1zxqA1 VAL 56 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.68 1zxqA1 SER 57 H -0.01 0.55 0.20 -0.55 8.46 8.65 1zxqA1 SER 57 HA -0.01 0.14 0.88 -0.75 4.49 4.75 1zxqA1 SER 57 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.93 1zxqA1 SER 57 HB3 0.00 0.00 -0.29 -0.04 3.93 3.60 1zxqA1 ASN 58 H -0.02 0.34 0.07 -0.55 8.53 8.38 1zxqA1 ASN 58 HA -0.04 0.05 0.27 -0.75 4.76 4.29 1zxqA1 ASN 58 HB2 -0.02 -0.04 -0.15 -0.04 2.88 2.63 1zxqA1 ASN 58 HB3 -0.03 0.09 0.21 -0.04 2.79 3.02 1zxqA1 ASN 58 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 1zxqA1 ASN 58 HD22 -0.03 -0.00 0.08 -0.04 7.74 7.75 1zxqA1 ILE 59 H -0.04 0.46 -0.08 -0.55 8.25 8.04 1zxqA1 ILE 59 HA -0.10 0.07 0.48 -0.75 4.18 3.87 1zxqA1 ILE 59 HB -0.04 0.00 -0.14 -0.04 1.89 1.67 1zxqA1 ILE 59 HG12 -0.04 -0.01 -0.25 -0.04 1.49 1.16 1zxqA1 ILE 59 HG13 -0.03 -0.04 -0.40 -0.04 1.21 0.70 1zxqA1 ILE 59 HG23 -0.04 0.01 -0.39 -0.04 0.93 0.47 1zxqA1 ILE 59 HD13 -0.01 -0.00 -0.37 -0.04 0.88 0.46 1zxqA1 SER 60 H -0.26 0.14 0.16 -0.55 8.46 7.96 1zxqA1 SER 60 HA -0.09 0.15 1.11 -0.75 4.49 4.91 1zxqA1 SER 60 HB2 -0.06 -0.00 0.09 -0.04 3.95 3.93 1zxqA1 SER 60 HB3 -0.11 0.03 -0.07 -0.04 3.93 3.74 1zxqA1 HIS 61 H -0.35 0.19 0.12 -0.55 8.41 7.83 1zxqA1 HIS 61 HA -0.01 0.09 0.53 -0.75 4.63 4.49 1zxqA1 HIS 61 HB2 -0.01 -0.04 0.14 -0.04 3.26 3.32 1zxqA1 HIS 61 HB3 -0.01 0.09 -0.08 -0.04 3.20 3.16 1zxqA1 HIS 61 HD2 -0.01 0.02 -0.11 -0.04 6.97 6.82 1zxqA1 HIS 61 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1zxqA1 ASP 62 H 0.12 0.07 0.15 -0.55 8.40 8.19 1zxqA1 ASP 62 HA 0.07 0.16 0.54 -0.75 4.63 4.64 1zxqA1 ASP 62 HB2 0.05 -0.06 0.11 -0.04 2.71 2.77 1zxqA1 ASP 62 HB3 0.04 0.08 0.02 -0.04 2.70 2.80 1zxqA1 THR 63 H 0.05 0.77 0.42 -0.55 8.28 8.97 1zxqA1 THR 63 HA 0.07 0.04 0.65 -0.75 4.39 4.39 1zxqA1 THR 63 HB 0.07 0.20 -0.43 -0.04 4.32 4.12 1zxqA1 THR 63 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 1zxqA1 VAL 64 H 0.02 0.17 0.21 -0.55 8.24 8.09 1zxqA1 VAL 64 HA 0.01 0.32 1.13 -0.75 4.13 4.84 1zxqA1 VAL 64 HB 0.01 0.02 0.03 -0.04 2.12 2.14 1zxqA1 VAL 64 HG13 0.00 -0.02 0.02 -0.04 0.97 0.94 1zxqA1 VAL 64 HG23 -0.00 -0.00 -0.12 -0.04 0.95 0.79 1zxqA1 LEU 65 H -0.00 0.62 0.35 -0.55 8.37 8.79 1zxqA1 LEU 65 HA -0.03 0.25 0.96 -0.75 4.35 4.77 1zxqA1 LEU 65 HB2 -0.02 0.03 0.18 -0.04 1.64 1.80 1zxqA1 LEU 65 HB3 -0.05 -0.01 -0.04 -0.04 1.64 1.50 1zxqA1 LEU 65 HG -0.06 -0.01 -0.11 -0.04 1.64 1.42 1zxqA1 LEU 65 HD13 -0.02 -0.00 -0.25 -0.04 0.93 0.61 1zxqA1 LEU 65 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.69 1zxqA1 GLN 66 H -0.03 0.66 0.24 -0.55 8.47 8.79 1zxqA1 GLN 66 HA 0.00 0.19 1.07 -0.75 4.36 4.87 1zxqA1 GLN 66 HB2 -0.01 -0.00 -0.09 -0.04 2.15 2.01 1zxqA1 GLN 66 HB3 0.00 -0.05 0.15 -0.04 2.02 2.09 1zxqA1 GLN 66 HG2 0.05 0.07 -0.50 -0.04 2.40 1.98 1zxqA1 GLN 66 HG3 -0.00 -0.01 -0.15 -0.04 2.39 2.19 1zxqA1 GLN 66 HE21 -0.14 -0.01 -0.12 -0.04 6.97 6.65 1zxqA1 GLN 66 HE22 -0.06 0.02 -0.17 -0.04 7.69 7.44 1zxqA1 CYS 67 H 0.01 0.57 0.27 -0.55 8.50 8.79 1zxqA1 CYS 67 HA -0.08 0.19 0.85 -0.75 4.58 4.78 1zxqA1 CYS 67 HB2 -0.00 -0.08 -0.01 -0.04 2.97 2.84 1zxqA1 CYS 67 HB3 0.03 0.28 0.21 -0.04 2.97 3.45 1zxqA1 HIS 68 H -0.33 0.67 0.41 -0.55 8.41 8.61 1zxqA1 HIS 68 HA -0.01 0.17 0.92 -0.75 4.63 4.95 1zxqA1 HIS 68 HB2 -0.00 0.07 -0.02 -0.04 3.26 3.26 1zxqA1 HIS 68 HB3 -0.04 -0.03 -0.19 -0.04 3.20 2.90 1zxqA1 HIS 68 HD2 -0.08 0.15 -0.12 -0.04 6.97 6.87 1zxqA1 HIS 68 HE1 -0.03 -0.02 -0.21 -0.04 7.75 7.45 1zxqA1 PHE 69 H 0.27 0.50 0.26 -0.55 8.34 8.82 1zxqA1 PHE 69 HA 0.11 0.28 0.78 -0.75 4.62 5.03 1zxqA1 PHE 69 HB2 0.24 -0.06 -0.03 -0.04 3.15 3.26 1zxqA1 PHE 69 HB3 0.27 0.00 -0.02 -0.04 3.06 3.28 1zxqA1 PHE 69 HD2 0.08 0.08 -0.11 -0.04 7.28 7.29 1zxqA1 PHE 69 HE2 0.09 0.02 -0.41 -0.04 7.38 7.03 1zxqA1 PHE 69 HZ 0.14 0.01 -0.23 -0.04 7.32 7.20 1zxqA1 THR 70 H 0.27 0.58 0.29 -0.55 8.28 8.87 1zxqA1 THR 70 HA 0.25 0.38 0.96 -0.75 4.39 5.22 1zxqA1 THR 70 HB 0.11 -0.17 0.13 -0.04 4.32 4.34 1zxqA1 THR 70 HG23 0.05 -0.02 -0.35 -0.04 1.22 0.87 1zxqA1 CYS 71 H -0.16 0.79 0.22 -0.55 8.50 8.80 1zxqA1 CYS 71 HA -0.23 0.11 0.94 -0.75 4.58 4.65 1zxqA1 CYS 71 HB2 -1.75 -0.03 -0.05 -0.04 2.97 1.10 1zxqA1 CYS 71 HB3 -1.26 0.13 0.10 -0.04 2.97 1.90 1zxqA1 SER 72 H -0.11 0.19 0.15 -0.55 8.46 8.13 1zxqA1 SER 72 HA -0.05 0.02 0.36 -0.75 4.49 4.07 1zxqA1 SER 72 HB2 -0.09 0.17 0.02 -0.04 3.95 4.01 1zxqA1 SER 72 HB3 -0.04 0.02 0.21 -0.04 3.93 4.08 1zxqA1 GLY 73 H -0.02 0.02 -0.29 -0.55 8.43 7.59 1zxqA1 GLY 73 HA2 0.01 -0.03 0.23 -0.51 4.01 3.71 1zxqA1 GLY 73 HA3 0.01 0.12 0.41 -0.51 4.01 4.04 1zxqA1 LYS 74 H -0.01 0.55 -0.40 -0.55 8.42 8.01 1zxqA1 LYS 74 HA 0.09 0.12 0.91 -0.75 4.32 4.69 1zxqA1 LYS 74 HB2 0.08 0.03 0.01 -0.04 1.87 1.95 1zxqA1 LYS 74 HB3 0.10 0.13 0.16 -0.04 1.79 2.14 1zxqA1 LYS 74 HG2 0.34 -0.02 -0.42 -0.04 1.46 1.32 1zxqA1 LYS 74 HG3 0.14 -0.03 0.01 -0.04 1.46 1.53 1zxqA1 LYS 74 HD2 0.15 0.03 -0.04 -0.04 1.69 1.79 1zxqA1 LYS 74 HD3 0.41 0.03 -0.02 -0.04 1.68 2.06 1zxqA1 LYS 74 HE2 0.10 -0.04 -0.02 -0.04 2.99 2.99 1zxqA1 LYS 74 HE3 0.12 -0.03 -0.04 -0.04 2.99 3.00 1zxqA1 GLN 75 H 0.11 0.17 0.17 -0.55 8.47 8.38 1zxqA1 GLN 75 HA 0.29 0.26 1.21 -0.75 4.36 5.37 1zxqA1 GLN 75 HB2 0.10 -0.06 -0.04 -0.04 2.15 2.11 1zxqA1 GLN 75 HB3 0.06 -0.03 0.08 -0.04 2.02 2.09 1zxqA1 GLN 75 HG2 0.07 0.00 -0.52 -0.04 2.40 1.91 1zxqA1 GLN 75 HG3 0.16 0.12 0.01 -0.04 2.39 2.64 1zxqA1 GLN 75 HE21 -0.11 -0.03 -0.14 -0.04 6.97 6.65 1zxqA1 GLN 75 HE22 -0.02 -0.01 -0.23 -0.04 7.69 7.40 1zxqA1 GLU 76 H 0.25 0.50 0.38 -0.55 8.60 9.18 1zxqA1 GLU 76 HA -0.06 0.16 0.85 -0.75 4.29 4.48 1zxqA1 GLU 76 HB2 -0.74 -0.04 0.02 -0.04 2.09 1.30 1zxqA1 GLU 76 HB3 -0.35 -0.00 0.11 -0.04 1.99 1.71 1zxqA1 GLU 76 HG2 -0.31 -0.03 -0.24 -0.04 2.34 1.72 1zxqA1 GLU 76 HG3 -0.97 0.15 0.02 -0.04 2.34 1.50 1zxqA1 SER 77 H -0.06 0.28 0.25 -0.55 8.46 8.39 1zxqA1 SER 77 HA 0.04 0.11 0.35 -0.75 4.49 4.24 1zxqA1 SER 77 HB2 0.03 0.06 0.11 -0.04 3.95 4.11 1zxqA1 SER 77 HB3 0.07 0.06 0.16 -0.04 3.93 4.18 1zxqA1 MET 78 H 0.02 0.70 0.29 -0.55 8.47 8.93 1zxqA1 MET 78 HA -0.01 0.04 0.52 -0.75 4.52 4.31 1zxqA1 MET 78 HB2 -0.05 0.14 -0.03 -0.04 2.15 2.16 1zxqA1 MET 78 HB3 0.00 -0.08 -0.13 -0.04 2.03 1.78 1zxqA1 MET 78 HG2 0.01 0.13 -0.06 -0.04 2.63 2.68 1zxqA1 MET 78 HG3 -0.01 -0.04 0.19 -0.04 2.56 2.66 1zxqA1 MET 78 HE3 0.08 -0.15 0.16 -0.04 2.10 2.15 1zxqA1 ASN 79 H -0.00 0.13 0.18 -0.55 8.53 8.29 1zxqA1 ASN 79 HA 0.00 0.33 1.15 -0.75 4.76 5.49 1zxqA1 ASN 79 HB2 0.00 -0.02 0.03 -0.04 2.88 2.84 1zxqA1 ASN 79 HB3 0.00 0.01 0.04 -0.04 2.79 2.80 1zxqA1 ASN 79 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.89 1zxqA1 ASN 79 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.66 1zxqA1 SER 80 H 0.00 0.41 0.37 -0.55 8.46 8.70 1zxqA1 SER 80 HA 0.02 0.40 0.83 -0.75 4.49 4.98 1zxqA1 SER 80 HB2 0.02 -0.01 -0.12 -0.04 3.95 3.80 1zxqA1 SER 80 HB3 0.00 -0.14 0.12 -0.04 3.93 3.86 1zxqA1 ASN 81 H 0.01 0.54 0.29 -0.55 8.53 8.82 1zxqA1 ASN 81 HA 0.01 0.15 1.10 -0.75 4.76 5.27 1zxqA1 ASN 81 HB2 0.01 0.01 0.25 -0.04 2.88 3.11 1zxqA1 ASN 81 HB3 0.02 0.01 -0.01 -0.04 2.79 2.76 1zxqA1 ASN 81 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.95 1zxqA1 ASN 81 HD22 0.01 0.03 0.05 -0.04 7.74 7.79 1zxqA1 VAL 82 H 0.02 0.59 0.33 -0.55 8.24 8.62 1zxqA1 VAL 82 HA 0.03 0.34 0.88 -0.75 4.13 4.63 1zxqA1 VAL 82 HB 0.01 -0.07 0.04 -0.04 2.12 2.07 1zxqA1 VAL 82 HG13 0.02 0.01 -0.20 -0.04 0.97 0.77 1zxqA1 VAL 82 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.71 1zxqA1 SER 83 H 0.05 0.66 0.41 -0.55 8.46 9.03 1zxqA1 SER 83 HA 0.05 0.01 0.93 -0.75 4.49 4.72 1zxqA1 SER 83 HB2 0.06 0.06 0.05 -0.04 3.95 4.07 1zxqA1 SER 83 HB3 0.07 0.07 -0.03 -0.04 3.93 3.99 1zxqA1 VAL 84 H 0.06 0.02 0.07 -0.55 8.24 7.85 1zxqA1 VAL 84 HA 0.04 0.60 0.78 -0.75 4.13 4.80 1zxqA1 VAL 84 HB 0.02 -0.10 -0.43 -0.04 2.12 1.57 1zxqA1 VAL 84 HG13 0.03 0.00 -0.13 -0.04 0.97 0.83 1zxqA1 VAL 84 HG23 -0.06 0.06 -0.25 -0.04 0.95 0.66 1zxqA1 TYR 85 H -0.16 0.38 0.22 -0.55 8.29 8.17 1zxqA1 TYR 85 HA -0.05 0.15 0.37 -0.75 4.56 4.28 1zxqA1 TYR 85 HB2 -0.07 0.11 0.09 -0.04 3.06 3.15 1zxqA1 TYR 85 HB3 -0.03 -0.01 -0.45 -0.04 2.98 2.46 1zxqA1 TYR 85 HD2 -0.17 0.03 -0.43 -0.04 7.15 6.53 1zxqA1 TYR 85 HE2 -0.41 0.03 -0.23 -0.04 6.85 6.20 1zxqA1 GLN 86 H 0.02 0.51 0.19 -0.55 8.47 8.64 1zxqA1 GLN 86 HA -0.29 0.13 0.69 -0.75 4.36 4.13 1zxqA1 GLN 86 HB2 -0.07 -0.12 0.01 -0.04 2.15 1.93 1zxqA1 GLN 86 HB3 -0.11 0.11 0.02 -0.04 2.02 2.00 1zxqA1 GLN 86 HG2 -0.18 0.11 0.00 -0.04 2.40 2.29 1zxqA1 GLN 86 HG3 -0.11 -0.11 -0.37 -0.04 2.39 1.76 1zxqA1 GLN 86 HE21 -0.04 -0.01 -0.05 -0.04 6.97 6.83 1zxqA1 GLN 86 HE22 -0.05 -0.04 -0.11 -0.04 7.69 7.44 1zxqA1 PRO 87 HA -0.09 0.06 0.42 -0.51 4.44 4.33 1zxqA1 PRO 87 HB2 -0.15 0.12 -0.05 -0.04 2.28 2.16 1zxqA1 PRO 87 HB3 -0.94 -0.05 0.03 -0.04 2.02 1.02 1zxqA1 PRO 87 HG2 -0.10 0.08 -0.09 -0.04 2.03 1.88 1zxqA1 PRO 87 HG3 -0.24 0.01 0.00 -0.04 2.03 1.76 1zxqA1 PRO 87 HD2 -0.16 0.11 0.13 -0.04 3.68 3.72 1zxqA1 PRO 87 HD3 -0.29 0.12 0.09 -0.04 3.65 3.54 1zxqA1 PRO 88 HA -0.01 0.15 0.45 -0.51 4.44 4.52 1zxqA1 PRO 88 HB2 0.05 0.00 -0.07 -0.04 2.28 2.23 1zxqA1 PRO 88 HB3 0.02 0.03 -0.02 -0.04 2.02 2.01 1zxqA1 PRO 88 HG2 0.06 0.05 -0.23 -0.04 2.03 1.87 1zxqA1 PRO 88 HG3 0.02 0.03 -0.07 -0.04 2.03 1.97 1zxqA1 PRO 88 HD2 0.10 0.07 -0.03 -0.04 3.68 3.78 1zxqA1 PRO 88 HD3 0.04 0.04 0.13 -0.04 3.65 3.83 1zxqA1 ARG 89 H -0.00 0.23 0.25 -0.55 8.46 8.39 1zxqA1 ARG 89 HA 0.03 0.19 0.94 -0.75 4.34 4.75 1zxqA1 ARG 89 HB2 -0.01 0.10 0.13 -0.04 1.90 2.07 1zxqA1 ARG 89 HB3 0.01 -0.06 0.04 -0.04 1.80 1.74 1zxqA1 ARG 89 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 1zxqA1 ARG 89 HG3 -0.00 0.06 -0.22 -0.04 1.67 1.46 1zxqA1 ARG 89 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.11 1zxqA1 ARG 89 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.07 1zxqA1 GLN 90 H 0.02 0.24 0.12 -0.55 8.47 8.30 1zxqA1 GLN 90 HA 0.04 0.10 0.60 -0.75 4.36 4.35 1zxqA1 GLN 90 HB2 0.02 0.06 0.07 -0.04 2.15 2.26 1zxqA1 GLN 90 HB3 0.01 -0.02 -0.07 -0.04 2.02 1.90 1zxqA1 GLN 90 HG2 0.01 0.01 -0.13 -0.04 2.40 2.25 1zxqA1 GLN 90 HG3 0.02 -0.02 -0.19 -0.04 2.39 2.16 1zxqA1 GLN 90 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1zxqA1 GLN 90 HE22 0.02 0.02 -0.01 -0.04 7.69 7.67 1zxqA1 VAL 91 H 0.05 0.24 0.05 -0.55 8.24 8.03 1zxqA1 VAL 91 HA 0.03 0.27 0.84 -0.75 4.13 4.52 1zxqA1 VAL 91 HB 0.08 0.00 -0.18 -0.04 2.12 1.98 1zxqA1 VAL 91 HG13 0.07 -0.01 -0.27 -0.04 0.97 0.72 1zxqA1 VAL 91 HG23 0.06 0.05 -0.33 -0.04 0.95 0.69 1zxqA1 ILE 92 H 0.04 0.60 0.26 -0.55 8.25 8.60 1zxqA1 ILE 92 HA 0.06 0.16 0.97 -0.75 4.18 4.61 1zxqA1 ILE 92 HB 0.03 -0.05 0.09 -0.04 1.89 1.93 1zxqA1 ILE 92 HG12 0.03 0.01 -0.05 -0.04 1.49 1.44 1zxqA1 ILE 92 HG13 0.03 -0.11 -0.17 -0.04 1.21 0.92 1zxqA1 ILE 92 HG23 0.04 0.02 -0.16 -0.04 0.93 0.79 1zxqA1 ILE 92 HD13 0.01 0.02 -0.04 -0.04 0.88 0.83 1zxqA1 LEU 93 H 0.07 0.19 0.26 -0.55 8.37 8.35 1zxqA1 LEU 93 HA 0.08 0.28 0.91 -0.75 4.35 4.88 1zxqA1 LEU 93 HB2 0.13 -0.07 0.01 -0.04 1.64 1.67 1zxqA1 LEU 93 HB3 0.11 0.08 0.11 -0.04 1.64 1.90 1zxqA1 LEU 93 HG 0.10 -0.00 -0.23 -0.04 1.64 1.47 1zxqA1 LEU 93 HD13 0.15 0.01 -0.15 -0.04 0.93 0.90 1zxqA1 LEU 93 HD23 0.19 -0.03 -0.19 -0.04 0.89 0.82 1zxqA1 THR 94 H 0.06 0.47 0.33 -0.55 8.28 8.59 1zxqA1 THR 94 HA 0.04 0.13 0.85 -0.75 4.39 4.65 1zxqA1 THR 94 HB 0.04 -0.02 0.05 -0.04 4.32 4.34 1zxqA1 THR 94 HG23 0.02 -0.01 -0.33 -0.04 1.22 0.86 1zxqA1 LEU 95 H 0.02 0.19 0.13 -0.55 8.37 8.16 1zxqA1 LEU 95 HA 0.04 0.26 0.80 -0.75 4.35 4.69 1zxqA1 LEU 95 HB2 -0.05 -0.01 0.05 -0.04 1.64 1.59 1zxqA1 LEU 95 HB3 -0.10 0.04 -0.05 -0.04 1.64 1.49 1zxqA1 LEU 95 HG 0.01 -0.12 -0.20 -0.04 1.64 1.29 1zxqA1 LEU 95 HD13 -0.05 0.03 -0.25 -0.04 0.93 0.62 1zxqA1 LEU 95 HD23 -0.14 0.01 -0.16 -0.04 0.89 0.56 1zxqA1 GLN 96 H 0.08 0.50 0.20 -0.55 8.47 8.71 1zxqA1 GLN 96 HA 0.02 0.03 0.81 -0.75 4.36 4.47 1zxqA1 GLN 96 HB2 0.02 -0.04 0.16 -0.04 2.15 2.25 1zxqA1 GLN 96 HB3 0.02 -0.02 -0.00 -0.04 2.02 1.98 1zxqA1 GLN 96 HG2 0.01 -0.02 -0.13 -0.04 2.40 2.22 1zxqA1 GLN 96 HG3 0.02 0.01 -0.68 -0.04 2.39 1.69 1zxqA1 GLN 96 HE21 0.01 -0.01 -0.15 -0.04 6.97 6.78 1zxqA1 GLN 96 HE22 0.01 -0.02 -0.11 -0.04 7.69 7.52 1zxqA1 PRO 97 HA 0.01 0.06 0.37 -0.51 4.44 4.38 1zxqA1 PRO 97 HB2 0.02 -0.02 0.05 -0.04 2.28 2.28 1zxqA1 PRO 97 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 1zxqA1 PRO 97 HG2 0.01 0.03 -0.17 -0.04 2.03 1.87 1zxqA1 PRO 97 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 1zxqA1 PRO 97 HD2 0.08 0.16 0.52 -0.04 3.68 4.40 1zxqA1 PRO 97 HD3 0.03 0.07 0.16 -0.04 3.65 3.88 1zxqA1 THR 98 H -0.00 0.12 0.13 -0.55 8.28 7.99 1zxqA1 THR 98 HA -0.05 0.12 0.36 -0.75 4.39 4.06 1zxqA1 THR 98 HB -0.01 0.01 0.05 -0.04 4.32 4.34 1zxqA1 THR 98 HG23 -0.00 0.01 0.10 -0.04 1.22 1.29 1zxqA1 LEU 99 H 0.00 0.02 -0.14 -0.55 8.37 7.71 1zxqA1 LEU 99 HA 0.02 0.33 0.83 -0.75 4.35 4.77 1zxqA1 LEU 99 HB2 0.03 -0.03 0.03 -0.04 1.64 1.63 1zxqA1 LEU 99 HB3 0.06 -0.07 0.14 -0.04 1.64 1.73 1zxqA1 LEU 99 HG 0.32 -0.00 -0.31 -0.04 1.64 1.60 1zxqA1 LEU 99 HD13 0.16 0.06 -0.17 -0.04 0.93 0.93 1zxqA1 LEU 99 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 1zxqA1 VAL 100 H -0.06 0.80 0.23 -0.55 8.24 8.66 1zxqA1 VAL 100 HA -0.03 0.14 0.84 -0.75 4.13 4.32 1zxqA1 VAL 100 HB -0.25 -0.06 -0.13 -0.04 2.12 1.64 1zxqA1 VAL 100 HG13 -0.04 0.03 -0.23 -0.04 0.97 0.69 1zxqA1 VAL 100 HG23 -0.15 0.00 -0.31 -0.04 0.95 0.45 1zxqA1 ALA 101 H -0.18 0.16 0.11 -0.55 8.40 7.94 1zxqA1 ALA 101 HA -1.12 0.14 0.68 -0.75 4.34 3.28 1zxqA1 ALA 101 HB3 -0.27 0.01 0.08 -0.04 1.41 1.18 1zxqA1 VAL 102 H -0.30 0.62 0.14 -0.55 8.24 8.15 1zxqA1 VAL 102 HA -0.09 -0.02 0.22 -0.75 4.13 3.49 1zxqA1 VAL 102 HB -0.08 -0.00 0.08 -0.04 2.12 2.08 1zxqA1 VAL 102 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.71 1zxqA1 VAL 102 HG23 -0.08 0.06 -0.05 -0.04 0.95 0.83 1zxqA1 GLY 103 H -0.01 0.70 0.25 -0.55 8.43 8.82 1zxqA1 GLY 103 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.86 1zxqA1 GLY 103 HA3 -0.02 0.06 0.58 -0.51 4.01 4.13 1zxqA1 LYS 104 H -0.03 0.46 -0.14 -0.55 8.42 8.15 1zxqA1 LYS 104 HA -0.01 0.09 0.77 -0.75 4.32 4.42 1zxqA1 LYS 104 HB2 -0.05 0.01 -0.05 -0.04 1.87 1.75 1zxqA1 LYS 104 HB3 -0.04 0.04 0.13 -0.04 1.79 1.89 1zxqA1 LYS 104 HG2 -0.00 -0.02 0.15 -0.04 1.46 1.55 1zxqA1 LYS 104 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.46 1zxqA1 LYS 104 HD2 0.01 -0.00 0.06 -0.04 1.69 1.71 1zxqA1 LYS 104 HD3 -0.03 -0.04 0.06 -0.04 1.68 1.63 1zxqA1 LYS 104 HE2 -0.02 -0.00 0.07 -0.04 2.99 3.00 1zxqA1 LYS 104 HE3 0.01 0.13 0.08 -0.04 2.99 3.18 1zxqA1 SER 105 H -0.00 0.08 0.18 -0.55 8.46 8.17 1zxqA1 SER 105 HA 0.00 0.26 0.85 -0.75 4.49 4.85 1zxqA1 SER 105 HB2 -0.04 -0.06 0.16 -0.04 3.95 3.96 1zxqA1 SER 105 HB3 -0.08 0.03 -0.01 -0.04 3.93 3.83 1zxqA1 PHE 106 H -0.26 0.53 0.40 -0.55 8.34 8.47 1zxqA1 PHE 106 HA -0.08 0.22 0.56 -0.75 4.62 4.56 1zxqA1 PHE 106 HB2 -0.10 0.04 -0.11 -0.04 3.15 2.93 1zxqA1 PHE 106 HB3 -0.08 0.05 -0.17 -0.04 3.06 2.82 1zxqA1 PHE 106 HD2 -0.15 0.03 -0.27 -0.04 7.28 6.85 1zxqA1 PHE 106 HE2 -0.41 -0.01 -0.40 -0.04 7.38 6.52 1zxqA1 PHE 106 HZ -0.04 -0.02 -0.17 -0.04 7.32 7.05 1zxqA1 THR 107 H 0.05 0.60 0.27 -0.55 8.28 8.65 1zxqA1 THR 107 HA -0.23 0.24 1.09 -0.75 4.39 4.73 1zxqA1 THR 107 HB -0.02 0.04 0.17 -0.04 4.32 4.47 1zxqA1 THR 107 HG23 -0.03 -0.01 -0.25 -0.04 1.22 0.89 1zxqA1 ILE 108 H -0.14 0.70 0.40 -0.55 8.25 8.66 1zxqA1 ILE 108 HA 0.02 0.15 0.74 -0.75 4.18 4.34 1zxqA1 ILE 108 HB 0.10 -0.08 0.09 -0.04 1.89 1.96 1zxqA1 ILE 108 HG12 -0.10 0.01 -0.09 -0.04 1.49 1.26 1zxqA1 ILE 108 HG13 -0.26 0.00 -0.06 -0.04 1.21 0.84 1zxqA1 ILE 108 HG23 0.14 0.00 -0.08 -0.04 0.93 0.96 1zxqA1 ILE 108 HD13 0.29 -0.01 -0.13 -0.04 0.88 0.99 1zxqA1 GLU 109 H 0.06 0.39 0.32 -0.55 8.60 8.82 1zxqA1 GLU 109 HA 0.07 0.22 0.95 -0.75 4.29 4.77 1zxqA1 GLU 109 HB2 0.03 0.00 -0.26 -0.04 2.09 1.82 1zxqA1 GLU 109 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 1zxqA1 GLU 109 HG2 0.05 0.08 -0.18 -0.04 2.34 2.25 1zxqA1 GLU 109 HG3 0.04 -0.04 -0.12 -0.04 2.34 2.17 1zxqA1 CYS 110 H 0.08 0.63 0.28 -0.55 8.50 8.95 1zxqA1 CYS 110 HA 0.07 0.42 1.06 -0.75 4.58 5.37 1zxqA1 CYS 110 HB2 0.10 -0.03 -0.10 -0.04 2.97 2.90 1zxqA1 CYS 110 HB3 0.09 -0.09 0.06 -0.04 2.97 2.99 1zxqA1 ARG 111 H 0.04 0.46 0.24 -0.55 8.46 8.64 1zxqA1 ARG 111 HA -0.02 0.26 0.97 -0.75 4.34 4.80 1zxqA1 ARG 111 HB2 0.01 -0.02 0.05 -0.04 1.90 1.89 1zxqA1 ARG 111 HB3 -0.01 0.03 -0.06 -0.04 1.80 1.72 1zxqA1 ARG 111 HG2 0.02 0.05 -0.19 -0.04 1.67 1.50 1zxqA1 ARG 111 HG3 0.03 -0.04 -0.44 -0.04 1.67 1.17 1zxqA1 ARG 111 HD2 0.00 0.01 -0.13 -0.04 3.22 3.07 1zxqA1 ARG 111 HD3 0.02 -0.02 -0.15 -0.04 3.22 3.03 1zxqA1 VAL 112 H -0.08 0.72 0.21 -0.55 8.24 8.54 1zxqA1 VAL 112 HA -0.02 0.30 0.95 -0.75 4.13 4.62 1zxqA1 VAL 112 HB -0.10 -0.08 0.12 -0.04 2.12 2.02 1zxqA1 VAL 112 HG13 -0.02 0.10 -0.04 -0.04 0.97 0.96 1zxqA1 VAL 112 HG23 -0.01 -0.03 -0.14 -0.04 0.95 0.73 1zxqA1 PRO 113 HA -0.04 0.01 0.57 -0.51 4.44 4.46 1zxqA1 PRO 113 HB2 -0.02 0.03 0.03 -0.04 2.28 2.27 1zxqA1 PRO 113 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 1zxqA1 PRO 113 HG2 -0.01 0.06 0.06 -0.04 2.03 2.10 1zxqA1 PRO 113 HG3 -0.01 0.00 0.02 -0.04 2.03 2.01 1zxqA1 PRO 113 HD2 -0.01 0.31 0.24 -0.04 3.68 4.18 1zxqA1 PRO 113 HD3 -0.01 0.08 -0.05 -0.04 3.65 3.64 1zxqA1 THR 114 H -0.04 0.08 0.22 -0.55 8.28 7.98 1zxqA1 THR 114 HA -0.04 0.18 0.52 -0.75 4.39 4.30 1zxqA1 THR 114 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 1zxqA1 THR 114 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 1zxqA1 VAL 115 H -0.05 0.48 0.06 -0.55 8.24 8.19 1zxqA1 VAL 115 HA -0.04 0.33 0.45 -0.75 4.13 4.12 1zxqA1 VAL 115 HB -0.07 -0.12 -0.17 -0.04 2.12 1.72 1zxqA1 VAL 115 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.72 1zxqA1 VAL 115 HG23 -0.04 0.08 -0.35 -0.04 0.95 0.60 1zxqA1 GLU 116 H -0.00 0.56 0.22 -0.55 8.60 8.83 1zxqA1 GLU 116 HA 0.00 -0.14 0.32 -0.75 4.29 3.72 1zxqA1 GLU 116 HB2 0.01 -0.07 0.06 -0.04 2.09 2.05 1zxqA1 GLU 116 HB3 -0.01 0.10 -0.18 -0.04 1.99 1.86 1zxqA1 GLU 116 HG2 -0.02 -0.02 -0.13 -0.04 2.34 2.12 1zxqA1 GLU 116 HG3 0.02 0.09 -0.42 -0.04 2.34 1.99 1zxqA1 PRO 117 HA 0.02 0.05 0.40 -0.51 4.44 4.40 1zxqA1 PRO 117 HB2 0.03 -0.08 -0.00 -0.04 2.28 2.18 1zxqA1 PRO 117 HB3 0.03 0.11 0.11 -0.04 2.02 2.23 1zxqA1 PRO 117 HG2 0.03 -0.09 -0.04 -0.04 2.03 1.89 1zxqA1 PRO 117 HG3 0.03 0.09 0.02 -0.04 2.03 2.13 1zxqA1 PRO 117 HD2 0.05 0.08 0.13 -0.04 3.68 3.91 1zxqA1 PRO 117 HD3 0.08 0.29 0.32 -0.04 3.65 4.30 1zxqA1 LEU 118 H 0.01 0.12 0.21 -0.55 8.37 8.17 1zxqA1 LEU 118 HA 0.01 0.22 0.57 -0.75 4.35 4.39 1zxqA1 LEU 118 HB2 0.02 0.14 0.28 -0.04 1.64 2.03 1zxqA1 LEU 118 HB3 0.08 -0.07 0.08 -0.04 1.64 1.69 1zxqA1 LEU 118 HG -0.06 0.09 0.05 -0.04 1.64 1.67 1zxqA1 LEU 118 HD13 -0.12 0.10 0.07 -0.04 0.93 0.95 1zxqA1 LEU 118 HD23 -0.21 -0.00 0.00 -0.04 0.89 0.64 1zxqA1 ASP 119 H 0.04 0.06 -0.25 -0.55 8.40 7.70 1zxqA1 ASP 119 HA 0.06 0.29 0.16 -0.75 4.63 4.38 1zxqA1 ASP 119 HB2 0.02 0.11 0.17 -0.04 2.71 2.97 1zxqA1 ASP 119 HB3 0.03 -0.08 0.06 -0.04 2.70 2.67 1zxqA1 SER 120 H 0.04 0.16 -0.92 -0.55 8.46 7.19 1zxqA1 SER 120 HA 0.01 0.18 0.72 -0.75 4.49 4.64 1zxqA1 SER 120 HB2 0.01 0.20 0.15 -0.04 3.95 4.27 1zxqA1 SER 120 HB3 0.01 -0.02 -0.12 -0.04 3.93 3.76 1zxqA1 LEU 121 H 0.08 0.46 0.02 -0.55 8.37 8.38 1zxqA1 LEU 121 HA 0.04 0.31 1.03 -0.75 4.35 4.98 1zxqA1 LEU 121 HB2 0.01 -0.02 0.01 -0.04 1.64 1.61 1zxqA1 LEU 121 HB3 0.07 0.02 0.23 -0.04 1.64 1.92 1zxqA1 LEU 121 HG -0.07 -0.03 -0.09 -0.04 1.64 1.41 1zxqA1 LEU 121 HD13 -0.10 -0.01 -0.29 -0.04 0.93 0.49 1zxqA1 LEU 121 HD23 0.02 0.03 -0.10 -0.04 0.89 0.80 1zxqA1 THR 122 H 0.05 0.71 0.41 -0.55 8.28 8.89 1zxqA1 THR 122 HA -0.05 0.29 0.98 -0.75 4.39 4.85 1zxqA1 THR 122 HB -0.05 -0.05 0.04 -0.04 4.32 4.22 1zxqA1 THR 122 HG23 -0.76 -0.01 -0.26 -0.04 1.22 0.16 1zxqA1 LEU 123 H -0.08 0.47 0.27 -0.55 8.37 8.49 1zxqA1 LEU 123 HA 0.05 0.32 1.10 -0.75 4.35 5.08 1zxqA1 LEU 123 HB2 0.15 -0.04 0.07 -0.04 1.64 1.78 1zxqA1 LEU 123 HB3 0.07 0.00 -0.04 -0.04 1.64 1.63 1zxqA1 LEU 123 HG 0.13 -0.00 -0.24 -0.04 1.64 1.49 1zxqA1 LEU 123 HD13 0.06 -0.01 -0.21 -0.04 0.93 0.73 1zxqA1 LEU 123 HD23 0.04 0.01 -0.12 -0.04 0.89 0.77 1zxqA1 PHE 124 H 0.19 0.58 0.36 -0.55 8.34 8.92 1zxqA1 PHE 124 HA -0.13 0.22 1.09 -0.75 4.62 5.05 1zxqA1 PHE 124 HB2 -0.28 -0.06 0.12 -0.04 3.15 2.89 1zxqA1 PHE 124 HB3 -0.74 0.03 -0.02 -0.04 3.06 2.28 1zxqA1 PHE 124 HD2 0.08 0.12 -0.10 -0.04 7.28 7.35 1zxqA1 PHE 124 HE2 -0.11 0.00 -0.14 -0.04 7.38 7.09 1zxqA1 PHE 124 HZ -0.28 -0.01 -0.13 -0.04 7.32 6.86 1zxqA1 LEU 125 H -0.15 0.65 0.26 -0.55 8.37 8.58 1zxqA1 LEU 125 HA 0.00 0.22 0.90 -0.75 4.35 4.72 1zxqA1 LEU 125 HB2 0.01 -0.11 0.12 -0.04 1.64 1.62 1zxqA1 LEU 125 HB3 0.14 0.04 0.02 -0.04 1.64 1.80 1zxqA1 LEU 125 HG 0.07 -0.04 -0.34 -0.04 1.64 1.29 1zxqA1 LEU 125 HD13 0.18 -0.00 -0.28 -0.04 0.93 0.79 1zxqA1 LEU 125 HD23 0.11 0.04 -0.21 -0.04 0.89 0.79 1zxqA1 PHE 126 H 0.12 0.78 0.33 -0.55 8.34 9.01 1zxqA1 PHE 126 HA 0.11 0.24 1.05 -0.75 4.62 5.27 1zxqA1 PHE 126 HB2 0.12 -0.04 -0.11 -0.04 3.15 3.07 1zxqA1 PHE 126 HB3 0.06 0.06 -0.27 -0.04 3.06 2.87 1zxqA1 PHE 126 HD2 0.13 0.02 -0.40 -0.04 7.28 6.99 1zxqA1 PHE 126 HE2 0.05 -0.02 -0.18 -0.04 7.38 7.19 1zxqA1 PHE 126 HZ -0.20 -0.00 -0.13 -0.04 7.32 6.95 1zxqA1 ARG 127 H 0.16 0.61 0.08 -0.55 8.46 8.76 1zxqA1 ARG 127 HA -0.40 0.17 0.80 -0.75 4.34 4.16 1zxqA1 ARG 127 HB2 -0.00 0.00 -0.17 -0.04 1.90 1.69 1zxqA1 ARG 127 HB3 -0.05 -0.06 0.10 -0.04 1.80 1.76 1zxqA1 ARG 127 HG2 -0.69 0.03 -0.12 -0.04 1.67 0.86 1zxqA1 ARG 127 HG3 -0.79 0.01 -0.07 -0.04 1.67 0.78 1zxqA1 ARG 127 HD2 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1zxqA1 ARG 127 HD3 -0.11 -0.04 -0.12 -0.04 3.22 2.91 1zxqA1 GLY 128 H -0.14 0.97 0.18 -0.55 8.43 8.90 1zxqA1 GLY 128 HA2 -0.05 -0.03 0.42 -0.51 4.01 3.84 1zxqA1 GLY 128 HA3 -0.05 -0.02 0.40 -0.51 4.01 3.83 1zxqA1 ASN 129 H -0.01 0.12 0.29 -0.55 8.53 8.38 1zxqA1 ASN 129 HA -0.06 0.22 0.84 -0.75 4.76 5.01 1zxqA1 ASN 129 HB2 -0.06 0.01 0.12 -0.04 2.88 2.91 1zxqA1 ASN 129 HB3 -0.04 -0.02 -0.12 -0.04 2.79 2.56 1zxqA1 ASN 129 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1zxqA1 ASN 129 HD22 -0.03 0.01 0.00 -0.04 7.74 7.68 1zxqA1 GLU 130 H 0.07 0.66 0.13 -0.55 8.60 8.91 1zxqA1 GLU 130 HA 0.10 0.15 0.91 -0.75 4.29 4.69 1zxqA1 GLU 130 HB2 0.05 0.02 0.05 -0.04 2.09 2.16 1zxqA1 GLU 130 HB3 0.04 -0.01 0.13 -0.04 1.99 2.11 1zxqA1 GLU 130 HG2 0.07 -0.07 -0.23 -0.04 2.34 2.07 1zxqA1 GLU 130 HG3 0.06 0.16 -0.16 -0.04 2.34 2.36 1zxqA1 THR 131 H 0.15 0.16 0.11 -0.55 8.28 8.16 1zxqA1 THR 131 HA 0.15 0.17 0.85 -0.75 4.39 4.81 1zxqA1 THR 131 HB 0.10 -0.02 0.11 -0.04 4.32 4.46 1zxqA1 THR 131 HG23 0.10 -0.01 -0.13 -0.04 1.22 1.13 1zxqA1 LEU 132 H 0.01 0.71 0.31 -0.55 8.37 8.85 1zxqA1 LEU 132 HA 0.01 0.11 0.69 -0.75 4.35 4.40 1zxqA1 LEU 132 HB2 0.09 0.07 -0.02 -0.04 1.64 1.75 1zxqA1 LEU 132 HB3 0.04 -0.02 -0.13 -0.04 1.64 1.49 1zxqA1 LEU 132 HG 0.30 -0.02 -0.09 -0.04 1.64 1.80 1zxqA1 LEU 132 HD13 0.12 0.02 -0.21 -0.04 0.93 0.82 1zxqA1 LEU 132 HD23 0.41 -0.00 -0.24 -0.04 0.89 1.02 1zxqA1 HIS 133 H -0.14 0.38 0.27 -0.55 8.41 8.38 1zxqA1 HIS 133 HA -0.47 0.12 0.52 -0.75 4.63 4.05 1zxqA1 HIS 133 HB2 -1.53 0.16 -0.20 -0.04 3.26 1.65 1zxqA1 HIS 133 HB3 -0.63 -0.09 -0.17 -0.04 3.20 2.26 1zxqA1 HIS 133 HD2 -0.12 -0.06 -0.32 -0.04 6.97 6.42 1zxqA1 HIS 133 HE1 -0.11 0.00 0.01 -0.04 7.75 7.61 1zxqA1 TYR 134 H -1.01 0.35 0.18 -0.55 8.29 7.26 1zxqA1 TYR 134 HA -0.56 0.17 0.47 -0.75 4.56 3.89 1zxqA1 TYR 134 HB2 -1.19 0.15 0.15 -0.04 3.06 2.13 1zxqA1 TYR 134 HB3 -0.43 0.04 0.17 -0.04 2.98 2.72 1zxqA1 TYR 134 HD2 -0.01 0.01 -0.24 -0.04 7.15 6.87 1zxqA1 TYR 134 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.76 1zxqA1 GLU 135 H -0.34 0.38 0.27 -0.55 8.60 8.36 1zxqA1 GLU 135 HA -0.24 0.10 0.60 -0.75 4.29 4.00 1zxqA1 GLU 135 HB2 -0.34 0.09 0.17 -0.04 2.09 1.97 1zxqA1 GLU 135 HB3 -0.32 0.02 -0.10 -0.04 1.99 1.55 1zxqA1 GLU 135 HG2 -0.17 -0.10 -0.01 -0.04 2.34 2.01 1zxqA1 GLU 135 HG3 -0.89 0.06 -0.18 -0.04 2.34 1.29 1zxqA1 THR 136 H -0.26 0.13 0.19 -0.55 8.28 7.79 1zxqA1 THR 136 HA -0.13 0.28 0.91 -0.75 4.39 4.70 1zxqA1 THR 136 HB -0.13 0.00 0.03 -0.04 4.32 4.18 1zxqA1 THR 136 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.09 1zxqA1 PHE 137 H 0.16 0.42 0.26 -0.55 8.34 8.62 1zxqA1 PHE 137 HA -0.03 0.14 0.81 -0.75 4.62 4.79 1zxqA1 PHE 137 HB2 -0.02 0.20 0.16 -0.04 3.15 3.45 1zxqA1 PHE 137 HB3 -0.02 -0.15 0.17 -0.04 3.06 3.02 1zxqA1 PHE 137 HD2 -0.03 0.24 0.02 -0.04 7.28 7.46 1zxqA1 PHE 137 HE2 -0.03 0.05 -0.07 -0.04 7.38 7.28 1zxqA1 PHE 137 HZ -0.01 -0.07 -0.41 -0.04 7.32 6.78 1zxqA1 GLY 138 H 0.18 0.11 0.06 -0.55 8.43 8.23 1zxqA1 GLY 138 HA2 0.06 -0.07 0.18 -0.51 4.01 3.67 1zxqA1 GLY 138 HA3 0.04 0.24 0.68 -0.51 4.01 4.47 1zxqA1 LYS 139 H 0.04 0.01 0.04 -0.55 8.42 7.95 1zxqA1 LYS 139 HA 0.01 0.29 0.95 -0.75 4.32 4.82 1zxqA1 LYS 139 HB2 -0.01 -0.04 0.00 -0.04 1.87 1.78 1zxqA1 LYS 139 HB3 -0.01 0.02 0.11 -0.04 1.79 1.88 1zxqA1 LYS 139 HG2 -0.03 0.01 -0.05 -0.04 1.46 1.35 1zxqA1 LYS 139 HG3 -0.02 0.09 -0.15 -0.04 1.46 1.34 1zxqA1 LYS 139 HD2 -0.02 -0.27 -0.67 -0.04 1.69 0.69 1zxqA1 LYS 139 HD3 -0.07 0.03 -0.14 -0.04 1.68 1.46 1zxqA1 LYS 139 HE2 -0.04 -0.02 -0.14 -0.04 2.99 2.74 1zxqA1 LYS 139 HE3 -0.06 0.19 -0.29 -0.04 2.99 2.80 1zxqA1 ALA 140 H 0.05 -0.06 -0.04 -0.55 8.40 7.80 1zxqA1 ALA 140 HA 0.03 -0.01 0.27 -0.75 4.34 3.87 1zxqA1 ALA 140 HB3 0.02 0.04 0.19 -0.04 1.41 1.62 1zxqA1 ALA 141 H 0.04 0.13 -0.03 -0.55 8.40 7.99 1zxqA1 ALA 141 HA 0.05 0.08 0.33 -0.75 4.34 4.05 1zxqA1 ALA 141 HB3 0.08 0.02 0.09 -0.04 1.41 1.55 1zxqA1 PRO 142 HA 0.01 -0.02 0.39 -0.51 4.44 4.31 1zxqA1 PRO 142 HB2 0.02 -0.12 0.33 -0.04 2.28 2.47 1zxqA1 PRO 142 HB3 -0.02 0.48 0.41 -0.04 2.02 2.85 1zxqA1 PRO 142 HG2 0.05 0.01 -0.03 -0.04 2.03 2.02 1zxqA1 PRO 142 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 1zxqA1 PRO 142 HD2 0.06 0.01 0.06 -0.04 3.68 3.77 1zxqA1 PRO 142 HD3 0.03 0.11 0.22 -0.04 3.65 3.97 1zxqA1 ALA 143 H 0.03 0.23 -0.10 -0.55 8.40 8.01 1zxqA1 ALA 143 HA 0.06 0.29 1.25 -0.75 4.34 5.19 1zxqA1 ALA 143 HB3 0.06 -0.05 -0.08 -0.04 1.41 1.30 1zxqA1 PRO 144 HA 0.01 -0.08 0.95 -0.51 4.44 4.81 1zxqA1 PRO 144 HB2 -0.00 0.07 0.22 -0.04 2.28 2.53 1zxqA1 PRO 144 HB3 0.00 0.02 0.15 -0.04 2.02 2.16 1zxqA1 PRO 144 HG2 0.00 0.10 0.07 -0.04 2.03 2.16 1zxqA1 PRO 144 HG3 0.01 -0.00 0.03 -0.04 2.03 2.03 1zxqA1 PRO 144 HD2 0.01 0.15 0.16 -0.04 3.68 3.96 1zxqA1 PRO 144 HD3 0.02 0.04 0.08 -0.04 3.65 3.74 1zxqA1 GLN 145 H -0.01 0.22 0.38 -0.55 8.47 8.51 1zxqA1 GLN 145 HA -0.03 0.33 0.48 -0.75 4.36 4.38 1zxqA1 GLN 145 HB2 -0.01 0.05 -0.24 -0.04 2.15 1.91 1zxqA1 GLN 145 HB3 -0.02 0.03 0.26 -0.04 2.02 2.25 1zxqA1 GLN 145 HG2 -0.03 -0.01 0.05 -0.04 2.40 2.38 1zxqA1 GLN 145 HG3 -0.01 -0.04 -0.05 -0.04 2.39 2.25 1zxqA1 GLN 145 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 1zxqA1 GLN 145 HE22 -0.03 -0.10 0.08 -0.04 7.69 7.60 1zxqA1 GLU 146 H -0.05 0.16 -0.14 -0.55 8.60 8.02 1zxqA1 GLU 146 HA -0.08 0.10 0.64 -0.75 4.29 4.20 1zxqA1 GLU 146 HB2 -0.03 -0.04 0.03 -0.04 2.09 2.00 1zxqA1 GLU 146 HB3 -0.04 0.01 0.03 -0.04 1.99 1.95 1zxqA1 GLU 146 HG2 -0.03 0.08 -0.69 -0.04 2.34 1.66 1zxqA1 GLU 146 HG3 -0.02 -0.01 -0.09 -0.04 2.34 2.17 1zxqA1 ALA 147 H -0.21 0.30 0.17 -0.55 8.40 8.11 1zxqA1 ALA 147 HA -0.21 0.32 1.39 -0.75 4.34 5.09 1zxqA1 ALA 147 HB3 -1.21 0.02 0.01 -0.04 1.41 0.19 1zxqA1 THR 148 H -0.08 0.27 0.20 -0.55 8.28 8.12 1zxqA1 THR 148 HA 0.00 0.30 1.04 -0.75 4.39 4.97 1zxqA1 THR 148 HB 0.06 -0.03 0.05 -0.04 4.32 4.36 1zxqA1 THR 148 HG23 0.06 -0.00 -0.32 -0.04 1.22 0.92 1zxqA1 ALA 149 H 0.13 0.55 0.27 -0.55 8.40 8.80 1zxqA1 ALA 149 HA 0.21 0.17 0.92 -0.75 4.34 4.88 1zxqA1 ALA 149 HB3 0.22 -0.00 -0.05 -0.04 1.41 1.53 1zxqA1 THR 150 H 0.10 0.22 0.15 -0.55 8.28 8.21 1zxqA1 THR 150 HA 0.07 0.30 1.19 -0.75 4.39 5.20 1zxqA1 THR 150 HB 0.02 0.09 0.07 -0.04 4.32 4.46 1zxqA1 THR 150 HG23 0.05 -0.00 -0.16 -0.04 1.22 1.07 1zxqA1 PHE 151 H 0.07 0.63 0.34 -0.55 8.34 8.83 1zxqA1 PHE 151 HA -0.24 0.15 0.93 -0.75 4.62 4.70 1zxqA1 PHE 151 HB2 -0.25 -0.02 -0.24 -0.04 3.15 2.60 1zxqA1 PHE 151 HB3 -0.10 -0.05 -0.05 -0.04 3.06 2.83 1zxqA1 PHE 151 HD2 -0.25 -0.03 -0.06 -0.04 7.28 6.90 1zxqA1 PHE 151 HE2 -0.09 -0.04 -0.02 -0.04 7.38 7.18 1zxqA1 PHE 151 HZ -0.06 -0.02 0.04 -0.04 7.32 7.23 1zxqA1 ASN 152 H -0.90 0.18 0.20 -0.55 8.53 7.47 1zxqA1 ASN 152 HA -0.51 0.32 1.16 -0.75 4.76 4.97 1zxqA1 ASN 152 HB2 -0.40 -0.05 0.11 -0.04 2.88 2.51 1zxqA1 ASN 152 HB3 -0.36 0.02 -0.13 -0.04 2.79 2.28 1zxqA1 ASN 152 HD21 -0.12 -0.00 -0.08 -0.04 7.03 6.79 1zxqA1 ASN 152 HD22 -0.17 -0.02 -0.03 -0.04 7.74 7.48 1zxqA1 SER 153 H -0.70 0.55 0.38 -0.55 8.46 8.15 1zxqA1 SER 153 HA -0.35 0.15 0.82 -0.75 4.49 4.36 1zxqA1 SER 153 HB2 -0.37 -0.02 -0.38 -0.04 3.95 3.14 1zxqA1 SER 153 HB3 -0.63 0.00 -0.14 -0.04 3.93 3.12 1zxqA1 THR 154 H -0.05 0.16 0.11 -0.55 8.28 7.96 1zxqA1 THR 154 HA 0.04 0.28 0.82 -0.75 4.39 4.78 1zxqA1 THR 154 HB 0.02 0.08 -0.20 -0.04 4.32 4.18 1zxqA1 THR 154 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.94 1zxqA1 ALA 155 H 0.20 0.76 0.15 -0.55 8.40 8.96 1zxqA1 ALA 155 HA 0.24 0.03 0.46 -0.75 4.34 4.32 1zxqA1 ALA 155 HB3 -0.06 0.02 -0.07 -0.04 1.41 1.26 1zxqA1 ASP 156 H 0.10 0.17 0.18 -0.55 8.40 8.29 1zxqA1 ASP 156 HA 0.02 0.18 0.82 -0.75 4.63 4.90 1zxqA1 ASP 156 HB2 0.06 0.01 0.06 -0.04 2.71 2.80 1zxqA1 ASP 156 HB3 0.02 -0.12 0.04 -0.04 2.70 2.60 1zxqA1 ARG 157 H -0.01 0.20 0.12 -0.55 8.46 8.23 1zxqA1 ARG 157 HA -0.03 0.10 0.29 -0.75 4.34 3.95 1zxqA1 ARG 157 HB2 -0.00 0.03 0.12 -0.04 1.90 2.01 1zxqA1 ARG 157 HB3 -0.00 -0.01 0.11 -0.04 1.80 1.85 1zxqA1 ARG 157 HG2 0.02 0.02 -0.14 -0.04 1.67 1.52 1zxqA1 ARG 157 HG3 0.00 0.01 0.06 -0.04 1.67 1.70 1zxqA1 ARG 157 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1zxqA1 ARG 157 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 1zxqA1 GLU 158 H -0.05 0.07 -0.15 -0.55 8.60 7.93 1zxqA1 GLU 158 HA -0.38 0.13 0.37 -0.75 4.29 3.65 1zxqA1 GLU 158 HB2 -0.06 -0.04 0.06 -0.04 2.09 2.01 1zxqA1 GLU 158 HB3 -0.12 0.05 -0.07 -0.04 1.99 1.81 1zxqA1 GLU 158 HG2 -0.06 0.05 0.04 -0.04 2.34 2.33 1zxqA1 GLU 158 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 1zxqA1 ASP 159 H -0.05 0.32 -0.42 -0.55 8.40 7.70 1zxqA1 ASP 159 HA -0.04 0.04 0.34 -0.75 4.63 4.21 1zxqA1 ASP 159 HB2 0.02 0.15 0.05 -0.04 2.71 2.88 1zxqA1 ASP 159 HB3 0.16 0.01 0.12 -0.04 2.70 2.95 1zxqA1 GLY 160 H -0.17 0.29 -0.75 -0.55 8.43 7.25 1zxqA1 GLY 160 HA2 -0.00 0.11 0.61 -0.51 4.01 4.22 1zxqA1 GLY 160 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 1zxqA1 HIS 161 H -0.34 0.61 -0.13 -0.55 8.41 8.01 1zxqA1 HIS 161 HA 0.02 0.16 0.58 -0.75 4.63 4.63 1zxqA1 HIS 161 HB2 0.01 -0.04 0.19 -0.04 3.26 3.37 1zxqA1 HIS 161 HB3 0.01 0.09 -0.08 -0.04 3.20 3.18 1zxqA1 HIS 161 HD2 -0.00 -0.02 0.06 -0.04 6.97 6.96 1zxqA1 HIS 161 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.64 1zxqA1 ARG 162 H 0.00 0.45 0.03 -0.55 8.46 8.38 1zxqA1 ARG 162 HA 0.01 0.10 0.66 -0.75 4.34 4.36 1zxqA1 ARG 162 HB2 -0.06 -0.06 0.11 -0.04 1.90 1.85 1zxqA1 ARG 162 HB3 -0.06 0.07 -0.24 -0.04 1.80 1.53 1zxqA1 ARG 162 HG2 -0.21 0.03 -0.18 -0.04 1.67 1.27 1zxqA1 ARG 162 HG3 -0.24 -0.04 -0.23 -0.04 1.67 1.11 1zxqA1 ARG 162 HD2 -0.13 0.15 -0.47 -0.04 3.22 2.72 1zxqA1 ARG 162 HD3 -0.13 -0.05 -0.21 -0.04 3.22 2.79 1zxqA1 ASN 163 H -0.02 0.12 0.15 -0.55 8.53 8.24 1zxqA1 ASN 163 HA 0.10 0.19 0.71 -0.75 4.76 5.00 1zxqA1 ASN 163 HB2 0.03 -0.02 0.06 -0.04 2.88 2.90 1zxqA1 ASN 163 HB3 0.08 0.08 -0.09 -0.04 2.79 2.82 1zxqA1 ASN 163 HD21 0.03 0.03 -0.07 -0.04 7.03 6.98 1zxqA1 ASN 163 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1zxqA1 PHE 164 H 0.31 0.80 0.39 -0.55 8.34 9.30 1zxqA1 PHE 164 HA 0.16 0.22 0.90 -0.75 4.62 5.13 1zxqA1 PHE 164 HB2 0.12 0.19 0.23 -0.04 3.15 3.65 1zxqA1 PHE 164 HB3 0.16 -0.03 0.09 -0.04 3.06 3.24 1zxqA1 PHE 164 HD2 0.13 0.08 0.05 -0.04 7.28 7.50 1zxqA1 PHE 164 HE2 0.13 -0.01 -0.05 -0.04 7.38 7.41 1zxqA1 PHE 164 HZ 0.35 -0.05 -0.08 -0.04 7.32 7.50 1zxqA1 SER 165 H 0.33 0.52 0.30 -0.55 8.46 9.05 1zxqA1 SER 165 HA 0.24 0.13 0.37 -0.75 4.49 4.48 1zxqA1 SER 165 HB2 0.27 0.04 0.05 -0.04 3.95 4.26 1zxqA1 SER 165 HB3 0.19 0.06 -0.10 -0.04 3.93 4.03 1zxqA1 CYS 166 H 0.25 0.23 0.19 -0.55 8.50 8.62 1zxqA1 CYS 166 HA 0.15 0.46 1.03 -0.75 4.58 5.47 1zxqA1 CYS 166 HB2 0.14 -0.01 -0.18 -0.04 2.97 2.87 1zxqA1 CYS 166 HB3 0.14 -0.03 -0.04 -0.04 2.97 3.00 1zxqA1 LEU 167 H 0.16 0.42 0.32 -0.55 8.37 8.73 1zxqA1 LEU 167 HA -0.06 0.27 0.94 -0.75 4.35 4.74 1zxqA1 LEU 167 HB2 -0.14 0.02 -0.06 -0.04 1.64 1.42 1zxqA1 LEU 167 HB3 0.42 -0.07 0.06 -0.04 1.64 2.01 1zxqA1 LEU 167 HG 0.13 0.02 -0.50 -0.04 1.64 1.25 1zxqA1 LEU 167 HD13 -0.39 0.02 -0.11 -0.04 0.93 0.41 1zxqA1 LEU 167 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.68 1zxqA1 ALA 168 H 0.04 0.63 0.30 -0.55 8.40 8.83 1zxqA1 ALA 168 HA 0.11 0.19 0.94 -0.75 4.34 4.83 1zxqA1 ALA 168 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 1zxqA1 VAL 169 H 0.11 0.64 0.34 -0.55 8.24 8.78 1zxqA1 VAL 169 HA -0.05 0.36 1.02 -0.75 4.13 4.71 1zxqA1 VAL 169 HB 0.22 -0.02 0.11 -0.04 2.12 2.39 1zxqA1 VAL 169 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.64 1zxqA1 VAL 169 HG23 0.25 -0.01 -0.26 -0.04 0.95 0.89 1zxqA1 LEU 170 H -0.02 0.69 0.24 -0.55 8.37 8.73 1zxqA1 LEU 170 HA 0.03 0.34 0.84 -0.75 4.35 4.80 1zxqA1 LEU 170 HB2 0.05 0.01 0.02 -0.04 1.64 1.68 1zxqA1 LEU 170 HB3 0.14 -0.11 0.22 -0.04 1.64 1.84 1zxqA1 LEU 170 HG 0.04 -0.04 -0.22 -0.04 1.64 1.38 1zxqA1 LEU 170 HD13 0.03 0.03 -0.32 -0.04 0.93 0.62 1zxqA1 LEU 170 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 1zxqA1 ASP 171 H 0.00 0.65 0.11 -0.55 8.40 8.61 1zxqA1 ASP 171 HA -0.04 0.06 0.87 -0.75 4.63 4.77 1zxqA1 ASP 171 HB2 -0.02 0.01 0.02 -0.04 2.71 2.68 1zxqA1 ASP 171 HB3 -0.01 0.09 0.20 -0.04 2.70 2.94 1zxqA1 LEU 172 H -0.02 0.78 0.15 -0.55 8.37 8.73 1zxqA1 LEU 172 HA -0.02 0.19 0.75 -0.75 4.35 4.52 1zxqA1 LEU 172 HB2 -0.07 0.06 -0.13 -0.04 1.64 1.45 1zxqA1 LEU 172 HB3 -0.07 -0.08 0.04 -0.04 1.64 1.49 1zxqA1 LEU 172 HG -0.02 -0.01 -0.32 -0.04 1.64 1.25 1zxqA1 LEU 172 HD13 -0.43 -0.00 -0.14 -0.04 0.93 0.32 1zxqA1 LEU 172 HD23 -0.01 0.03 -0.11 -0.04 0.89 0.76 1zxqA1 MET 173 H -0.03 0.09 -0.29 -0.55 8.47 7.69 1zxqA1 MET 173 HA -0.03 0.32 0.43 -0.75 4.52 4.49 1zxqA1 MET 173 HB2 -0.02 -0.01 -0.03 -0.04 2.15 2.05 1zxqA1 MET 173 HB3 -0.02 0.03 -0.00 -0.04 2.03 1.99 1zxqA1 MET 173 HG2 -0.05 -0.02 -0.09 -0.04 2.63 2.42 1zxqA1 MET 173 HG3 -0.03 -0.00 -0.04 -0.04 2.56 2.45 1zxqA1 MET 173 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 1zxqA1 SER 174 H -0.01 0.17 -0.34 -0.55 8.46 7.73 1zxqA1 SER 174 HA -0.00 0.19 0.73 -0.75 4.49 4.65 1zxqA1 SER 174 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 1zxqA1 SER 174 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.87 1zxqA1 ARG 175 H -0.01 0.41 -0.47 -0.55 8.46 7.84 1zxqA1 ARG 175 HA 0.01 0.19 0.71 -0.75 4.34 4.49 1zxqA1 ARG 175 HB2 -0.00 0.03 0.04 -0.04 1.90 1.92 1zxqA1 ARG 175 HB3 0.01 -0.02 0.05 -0.04 1.80 1.81 1zxqA1 ARG 175 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 1zxqA1 ARG 175 HG3 0.01 -0.04 -0.29 -0.04 1.67 1.31 1zxqA1 ARG 175 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1zxqA1 ARG 175 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.16 1zxqA1 GLY 176 H -0.01 0.24 -0.21 -0.55 8.43 7.91 1zxqA1 GLY 176 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 1zxqA1 GLY 176 HA3 0.01 0.13 0.23 -0.51 4.01 3.87 1zxqA1 GLY 177 H -0.03 0.42 -0.17 -0.55 8.43 8.11 1zxqA1 GLY 177 HA2 -0.03 0.21 0.82 -0.51 4.01 4.50 1zxqA1 GLY 177 HA3 -0.10 -0.00 0.22 -0.51 4.01 3.62 1zxqA1 ASN 178 H -0.04 0.11 0.04 -0.55 8.53 8.10 1zxqA1 ASN 178 HA -0.10 0.23 0.79 -0.75 4.76 4.92 1zxqA1 ASN 178 HB2 -0.12 0.03 0.02 -0.04 2.88 2.77 1zxqA1 ASN 178 HB3 -0.44 0.05 0.09 -0.04 2.79 2.45 1zxqA1 ASN 178 HD21 -0.08 0.00 0.02 -0.04 7.03 6.94 1zxqA1 ASN 178 HD22 -0.07 0.05 -0.05 -0.04 7.74 7.63 1zxqA1 ILE 179 H -0.30 0.20 0.15 -0.55 8.25 7.75 1zxqA1 ILE 179 HA -0.14 0.32 1.21 -0.75 4.18 4.82 1zxqA1 ILE 179 HB -0.14 -0.00 0.13 -0.04 1.89 1.84 1zxqA1 ILE 179 HG12 -0.08 -0.08 -0.06 -0.04 1.49 1.23 1zxqA1 ILE 179 HG13 -0.09 -0.04 -0.09 -0.04 1.21 0.95 1zxqA1 ILE 179 HG23 -0.24 0.01 -0.13 -0.04 0.93 0.54 1zxqA1 ILE 179 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.80 1zxqA1 PHE 180 H 0.04 0.67 0.30 -0.55 8.34 8.79 1zxqA1 PHE 180 HA -0.06 0.13 0.87 -0.75 4.62 4.80 1zxqA1 PHE 180 HB2 -0.05 -0.04 0.16 -0.04 3.15 3.18 1zxqA1 PHE 180 HB3 -0.00 0.11 0.02 -0.04 3.06 3.15 1zxqA1 PHE 180 HD2 -0.05 0.08 -0.06 -0.04 7.28 7.21 1zxqA1 PHE 180 HE2 -0.17 -0.04 -0.08 -0.04 7.38 7.05 1zxqA1 PHE 180 HZ 0.01 0.01 -0.05 -0.04 7.32 7.24 1zxqA1 HIS 181 H 0.14 0.21 0.23 -0.55 8.41 8.44 1zxqA1 HIS 181 HA 0.06 0.38 1.06 -0.75 4.63 5.37 1zxqA1 HIS 181 HB2 0.05 -0.03 0.08 -0.04 3.26 3.33 1zxqA1 HIS 181 HB3 0.03 -0.01 -0.04 -0.04 3.20 3.14 1zxqA1 HIS 181 HD2 -0.03 0.03 -0.05 -0.04 6.97 6.88 1zxqA1 HIS 181 HE1 -0.03 -0.02 -0.11 -0.04 7.75 7.55 1zxqA1 LYS 182 H 0.09 0.46 0.23 -0.55 8.42 8.65 1zxqA1 LYS 182 HA 0.14 0.12 0.75 -0.75 4.32 4.58 1zxqA1 LYS 182 HB2 0.09 0.13 -0.22 -0.04 1.87 1.84 1zxqA1 LYS 182 HB3 0.07 -0.13 -0.06 -0.04 1.79 1.63 1zxqA1 LYS 182 HG2 0.07 -0.09 -0.41 -0.04 1.46 0.98 1zxqA1 LYS 182 HG3 0.09 0.12 -0.07 -0.04 1.46 1.56 1zxqA1 LYS 182 HD2 0.12 0.07 0.21 -0.04 1.69 2.05 1zxqA1 LYS 182 HD3 0.09 0.10 0.02 -0.04 1.68 1.85 1zxqA1 LYS 182 HE2 0.09 -0.03 0.07 -0.04 2.99 3.08 1zxqA1 LYS 182 HE3 0.08 -0.05 0.06 -0.04 2.99 3.04 1zxqA1 HIS 183 H 0.24 0.14 0.13 -0.55 8.41 8.37 1zxqA1 HIS 183 HA 0.14 0.20 1.08 -0.75 4.63 5.31 1zxqA1 HIS 183 HB2 0.06 -0.06 0.12 -0.04 3.26 3.35 1zxqA1 HIS 183 HB3 0.08 0.19 0.07 -0.04 3.20 3.49 1zxqA1 HIS 183 HD2 0.03 -0.02 -0.09 -0.04 6.97 6.85 1zxqA1 HIS 183 HE1 -0.15 -0.02 -0.12 -0.04 7.75 7.42 1zxqA1 SER 184 H 0.24 0.34 0.32 -0.55 8.46 8.81 1zxqA1 SER 184 HA 0.11 0.16 0.83 -0.75 4.49 4.85 1zxqA1 SER 184 HB2 0.11 0.01 0.24 -0.04 3.95 4.27 1zxqA1 SER 184 HB3 0.12 -0.07 -0.02 -0.04 3.93 3.92 1zxqA1 ALA 185 H 0.09 0.10 0.25 -0.55 8.40 8.29 1zxqA1 ALA 185 HA 0.07 0.08 0.59 -0.75 4.34 4.33 1zxqA1 ALA 185 HB3 0.06 -0.00 0.17 -0.04 1.41 1.59 1zxqA1 PRO 186 HA 0.14 0.26 0.67 -0.51 4.44 4.99 1zxqA1 PRO 186 HB2 0.08 -0.05 -0.02 -0.04 2.28 2.24 1zxqA1 PRO 186 HB3 0.07 0.02 0.06 -0.04 2.02 2.12 1zxqA1 PRO 186 HG2 0.05 0.01 0.10 -0.04 2.03 2.15 1zxqA1 PRO 186 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1zxqA1 PRO 186 HD2 0.05 0.04 0.28 -0.04 3.68 4.02 1zxqA1 PRO 186 HD3 0.05 0.18 0.22 -0.04 3.65 4.06 1zxqA1 LYS 187 H 0.18 0.69 0.37 -0.55 8.42 9.10 1zxqA1 LYS 187 HA 0.09 0.12 0.82 -0.75 4.32 4.60 1zxqA1 LYS 187 HB2 0.13 -0.06 0.04 -0.04 1.87 1.94 1zxqA1 LYS 187 HB3 0.08 0.04 0.04 -0.04 1.79 1.91 1zxqA1 LYS 187 HG2 0.07 0.09 0.08 -0.04 1.46 1.65 1zxqA1 LYS 187 HG3 0.09 0.05 -0.30 -0.04 1.46 1.26 1zxqA1 LYS 187 HD2 0.06 0.09 -0.05 -0.04 1.69 1.75 1zxqA1 LYS 187 HD3 0.05 -0.05 0.05 -0.04 1.68 1.68 1zxqA1 LYS 187 HE2 0.04 -0.03 0.09 -0.04 2.99 3.06 1zxqA1 LYS 187 HE3 0.05 -0.03 0.05 -0.04 2.99 3.02 1zxqA1 MET 188 H 0.09 0.17 0.15 -0.55 8.47 8.32 1zxqA1 MET 188 HA 0.21 0.16 0.93 -0.75 4.52 5.06 1zxqA1 MET 188 HB2 0.08 -0.08 0.03 -0.04 2.15 2.14 1zxqA1 MET 188 HB3 0.06 0.02 0.02 -0.04 2.03 2.09 1zxqA1 MET 188 HG2 0.07 0.20 0.06 -0.04 2.63 2.92 1zxqA1 MET 188 HG3 0.09 0.17 0.01 -0.04 2.56 2.79 1zxqA1 MET 188 HE3 0.05 0.00 0.01 -0.04 2.10 2.12 1zxqA1 LEU 189 H 0.14 0.24 0.22 -0.55 8.37 8.43 1zxqA1 LEU 189 HA -0.09 0.19 0.88 -0.75 4.35 4.58 1zxqA1 LEU 189 HB2 -0.30 -0.04 -0.00 -0.04 1.64 1.26 1zxqA1 LEU 189 HB3 -0.07 0.01 0.08 -0.04 1.64 1.62 1zxqA1 LEU 189 HG -0.32 0.05 -0.28 -0.04 1.64 1.04 1zxqA1 LEU 189 HD13 -0.50 0.02 -0.08 -0.04 0.93 0.34 1zxqA1 LEU 189 HD23 -1.08 -0.03 -0.14 -0.04 0.89 -0.41 1zxqA1 GLU 190 H -0.07 0.76 0.33 -0.55 8.60 9.08 1zxqA1 GLU 190 HA -0.00 0.19 1.17 -0.75 4.29 4.90 1zxqA1 GLU 190 HB2 0.00 0.08 0.22 -0.04 2.09 2.34 1zxqA1 GLU 190 HB3 0.03 -0.04 0.06 -0.04 1.99 2.00 1zxqA1 GLU 190 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 1zxqA1 GLU 190 HG3 0.01 0.01 -0.09 -0.04 2.34 2.23 1zxqA1 ILE 191 H -0.00 0.23 0.11 -0.55 8.25 8.03 1zxqA1 ILE 191 HA -0.09 0.45 1.02 -0.75 4.18 4.80 1zxqA1 ILE 191 HB -0.09 -0.06 -0.06 -0.04 1.89 1.64 1zxqA1 ILE 191 HG12 -0.03 0.08 -0.14 -0.04 1.49 1.36 1zxqA1 ILE 191 HG13 -0.00 -0.01 0.05 -0.04 1.21 1.20 1zxqA1 ILE 191 HG23 -0.12 0.01 -0.29 -0.04 0.93 0.49 1zxqA1 ILE 191 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 1zxqA1 TYR 192 H -0.31 0.45 0.18 -0.55 8.29 8.06 1zxqA1 TYR 192 HA -0.01 0.20 0.45 -0.75 4.56 4.45 1zxqA1 TYR 192 HB2 -0.00 0.01 0.04 -0.04 3.06 3.07 1zxqA1 TYR 192 HB3 -0.01 0.10 -0.24 -0.04 2.98 2.79 1zxqA1 TYR 192 HD2 -0.01 0.02 -0.16 -0.04 7.15 6.96 1zxqA1 TYR 192 HE2 -0.01 0.04 -0.18 -0.04 6.85 6.65